PubChemLite - 132418-58-7 (C25H19ClF2N6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H19ClF2N6OS/c1-13-31-32-21-11-29-23(15-4-2-3-5-17(15)26)22-16-8-9-33(12-20(16)36-24(22)34(13)21)25(35)30-19-7-6-14(27)10-18(19)28/h2-7,10H,8-9,11-12H2,1H3,(H,30,35)

InChIKey

SGKVJXJMQRXLDK-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-N-(2,4-difluorophenyl)-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-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]+	525.10708	220.3
[M+Na]+	547.08902	233.7
[M-H]-	523.09252	227.3
[M+NH4]+	542.13362	228.1
[M+K]+	563.06296	228.1
[M+H-H2O]+	507.09706	208.1
[M+HCOO]-	569.09800	225.0
[M+CH3COO]-	583.11365	227.6
[M+Na-2H]-	545.07447	216.8
[M]+	524.09925	222.8
[M]-	524.10035	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.10708

220.3

[M+Na]+

547.08902

233.7

[M-H]-

523.09252

227.3

[M+NH4]+

542.13362

228.1

[M+K]+

563.06296

228.1

[M+H-H2O]+

507.09706

208.1

[M+HCOO]-

569.09800

225.0

[M+CH3COO]-

583.11365

227.6

[M+Na-2H]-

545.07447

216.8

[M]+

524.09925

222.8

[M]-

524.10035

222.8

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

132418-58-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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