PubChemLite - 132418-50-9 (C26H23ClN6O2S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC=C(C=C5)S(=O)(=O)C)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C26H23ClN6O2S3/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)37-25(23)33(15)22)26(36)29-16-7-9-17(10-8-16)38(2,34)35/h3-10H,11-14H2,1-2H3,(H,29,36)

InChIKey

YXDAATRVJSUHES-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-(4-methylsulfonylphenyl)-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]+	583.08058	237.7
[M+Na]+	605.06252	249.2
[M-H]-	581.06602	245.2
[M+NH4]+	600.10712	243.6
[M+K]+	621.03646	244.9
[M+H-H2O]+	565.07056	231.4
[M+HCOO]-	627.07150	234.2
[M+CH3COO]-	641.08715	243.0
[M+Na-2H]-	603.04797	236.6
[M]+	582.07275	241.5
[M]-	582.07385	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.08058

237.7

[M+Na]+

605.06252

249.2

[M-H]-

581.06602

245.2

[M+NH4]+

600.10712

243.6

[M+K]+

621.03646

244.9

[M+H-H2O]+

565.07056

231.4

[M+HCOO]-

627.07150

234.2

[M+CH3COO]-

641.08715

243.0

[M+Na-2H]-

603.04797

236.6

[M]+

582.07275

241.5

[M]-

582.07385

241.5

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

132418-50-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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