PubChemLite - Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-2-[[[[(5-methyl-1h-pyrazol-1-yl)sulfonyl]amino]carbonyl]amino]-, ethyl ester (C18H24N4O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCC(C2)(C)C)NC(=O)NS(=O)(=O)N3C(=CC=N3)C

InChI

InChI=1S/C18H24N4O5S2/c1-5-27-16(23)14-12-6-8-18(3,4)10-13(12)28-15(14)20-17(24)21-29(25,26)22-11(2)7-9-19-22/h7,9H,5-6,8,10H2,1-4H3,(H2,20,21,24)

InChIKey

VQZYNDGAULTBSR-UHFFFAOYSA-N

Compound name

ethyl 6,6-dimethyl-2-[(5-methylpyrazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	441.12608	199.9
[M+Na]+	463.10802	207.3
[M-H]-	439.11152	205.1
[M+NH4]+	458.15262	213.5
[M+K]+	479.08196	203.8
[M+H-H2O]+	423.11606	195.1
[M+HCOO]-	485.11700	209.9
[M+CH3COO]-	499.13265	226.8
[M+Na-2H]-	461.09347	201.0
[M]+	440.11825	207.2
[M]-	440.11935	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.12608

199.9

[M+Na]+

463.10802

207.3

[M-H]-

439.11152

205.1

[M+NH4]+

458.15262

213.5

[M+K]+

479.08196

203.8

[M+H-H2O]+

423.11606

195.1

[M+HCOO]-

485.11700

209.9

[M+CH3COO]-

499.13265

226.8

[M+Na-2H]-

461.09347

201.0

[M]+

440.11825

207.2

[M]-

440.11935

207.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-2-[[[[(5-methyl-1h-pyrazol-1-yl)sulfonyl]amino]carbonyl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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