PubChemLite - 476483-86-0 (C24H23F2N3OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C=CC=C4F)F)N)C#N

InChI

InChI=1S/C24H23F2N3OS/c1-12-8-14(13(2)31-12)20-15(11-27)23(28)29(22-16(25)6-5-7-17(22)26)18-9-24(3,4)10-19(30)21(18)20/h5-8,20H,9-10,28H2,1-4H3

InChIKey

SJLJNARDCWRJKA-UHFFFAOYSA-N

Compound name

2-amino-1-(2,6-difluorophenyl)-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	440.16026	207.6
[M+Na]+	462.14220	221.3
[M-H]-	438.14570	213.2
[M+NH4]+	457.18680	220.2
[M+K]+	478.11614	210.6
[M+H-H2O]+	422.15024	192.5
[M+HCOO]-	484.15118	215.6
[M+CH3COO]-	498.16683	215.2
[M+Na-2H]-	460.12765	201.3
[M]+	439.15243	202.2
[M]-	439.15353	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.16026

207.6

[M+Na]+

462.14220

221.3

[M-H]-

438.14570

213.2

[M+NH4]+

457.18680

220.2

[M+K]+

478.11614

210.6

[M+H-H2O]+

422.15024

192.5

[M+HCOO]-

484.15118

215.6

[M+CH3COO]-

498.16683

215.2

[M+Na-2H]-

460.12765

201.3

[M]+

439.15243

202.2

[M]-

439.15353

202.2

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

476483-86-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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