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	213.5
[M+Na]+	547.08902	225.8
[M+NH4]+	542.13362	218.7
[M+K]+	563.06296	220.6
[M-H]-	523.09252	215.9
[M+Na-2H]-	545.07447	217.7
[M]+	524.09925	216.5
[M]-	524.10035	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.10708

213.5

[M+Na]+

547.08902

225.8

[M+NH4]+

542.13362

218.7

[M+K]+

563.06296

220.6

[M-H]-

523.09252

215.9

[M+Na-2H]-

545.07447

217.7

[M]+

524.09925

216.5

[M]-

524.10035

216.5

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

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