PubChemLite - 920868-45-7 (C22H23N5O2S2)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC1=C(C2=C(S1)CCC2)C(=O)N)SC3=NN=C(N3C4=CC=CC=C4)C5CC5

InChI

InChI=1S/C22H23N5O2S2/c1-12(20(29)24-21-17(18(23)28)15-8-5-9-16(15)31-21)30-22-26-25-19(13-10-11-13)27(22)14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H2,23,28)(H,24,29)

InChIKey

MTAWXPCGCQTSOJ-UHFFFAOYSA-N

Compound name

2-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

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]+	454.13658	192.4
[M+Na]+	476.11852	201.7
[M-H]-	452.12202	203.3
[M+NH4]+	471.16312	199.8
[M+K]+	492.09246	194.9
[M+H-H2O]+	436.12656	188.1
[M+HCOO]-	498.12750	204.4
[M+CH3COO]-	512.14315	201.4
[M+Na-2H]-	474.10397	187.6
[M]+	453.12875	199.3
[M]-	453.12985	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.13658

192.4

[M+Na]+

476.11852

201.7

[M-H]-

452.12202

203.3

[M+NH4]+

471.16312

199.8

[M+K]+

492.09246

194.9

[M+H-H2O]+

436.12656

188.1

[M+HCOO]-

498.12750

204.4

[M+CH3COO]-

512.14315

201.4

[M+Na-2H]-

474.10397

187.6

[M]+

453.12875

199.3

[M]-

453.12985

199.3

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

920868-45-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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