PubChemLite - 132418-59-8 (C25H21ClN6O2S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NS(=O)(=O)C5=CC=CC=C5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C25H21ClN6O2S3/c1-15-28-29-21-13-27-23(17-9-5-6-10-19(17)26)22-18-11-12-31(14-20(18)36-24(22)32(15)21)25(35)30-37(33,34)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,30,35)

InChIKey

UJNTUNHVNICUER-UHFFFAOYSA-N

Compound name

N-(benzenesulfonyl)-9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	569.06498	233.2
[M+Na]+	591.04692	244.6
[M-H]-	567.05042	240.6
[M+NH4]+	586.09152	239.5
[M+K]+	607.02086	240.4
[M+H-H2O]+	551.05496	226.9
[M+HCOO]-	613.05590	230.2
[M+CH3COO]-	627.07155	238.7
[M+Na-2H]-	589.03237	233.0
[M]+	568.05715	236.4
[M]-	568.05825	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.06498

233.2

[M+Na]+

591.04692

244.6

[M-H]-

567.05042

240.6

[M+NH4]+

586.09152

239.5

[M+K]+

607.02086

240.4

[M+H-H2O]+

551.05496

226.9

[M+HCOO]-

613.05590

230.2

[M+CH3COO]-

627.07155

238.7

[M+Na-2H]-

589.03237

233.0

[M]+

568.05715

236.4

[M]-

568.05825

236.4

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

132418-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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