PubChemLite - Schembl1719521 (C23H23BrClN5O3S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C=CC(=C2C1)C3CC3)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl

InChI

InChI=1S/C23H23BrClN5O3S2/c24-22-28-29-23(34-12-21(31)27-19-9-7-14(11-18(19)25)35(26,32)33)30(22)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h7-11,13H,1-6,12H2,(H,27,31)(H2,26,32,33)

InChIKey

FHBLLWFEONYPSP-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-cyclopropyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide

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]+	596.01868	200.4
[M+Na]+	618.00062	211.8
[M-H]-	594.00412	210.9
[M+NH4]+	613.04522	203.8
[M+K]+	633.97456	196.0
[M+H-H2O]+	578.00866	200.7
[M+HCOO]-	640.00960	202.9
[M+CH3COO]-	654.02525	208.9
[M+Na-2H]-	615.98607	202.7
[M]+	595.01085	222.9
[M]-	595.01195	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.01868

200.4

[M+Na]+

618.00062

211.8

[M-H]-

594.00412

210.9

[M+NH4]+

613.04522

203.8

[M+K]+

633.97456

196.0

[M+H-H2O]+

578.00866

200.7

[M+HCOO]-

640.00960

202.9

[M+CH3COO]-

654.02525

208.9

[M+Na-2H]-

615.98607

202.7

[M]+

595.01085

222.9

[M]-

595.01195

222.9

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

Schembl1719521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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