PubChemLite - 311773-58-7 (C24H21FN4O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC=C(C=C4)F)C(=O)C1)C

InChI

InChI=1S/C24H21FN4O3/c1-24(2)11-19-22(20(30)12-24)21(14-3-5-15(25)6-4-14)18(13-26)23(27)28(19)16-7-9-17(10-8-16)29(31)32/h3-10,21H,11-12,27H2,1-2H3

InChIKey

VVOGXEMVMGVKJZ-UHFFFAOYSA-N

Compound name

2-amino-4-(4-fluorophenyl)-7,7-dimethyl-1-(4-nitrophenyl)-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]+	433.16704	211.7
[M+Na]+	455.14898	220.9
[M-H]-	431.15248	216.6
[M+NH4]+	450.19358	219.8
[M+K]+	471.12292	207.6
[M+H-H2O]+	415.15702	198.2
[M+HCOO]-	477.15796	224.5
[M+CH3COO]-	491.17361	236.4
[M+Na-2H]-	453.13443	211.6
[M]+	432.15921	201.4
[M]-	432.16031	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.16704

211.7

[M+Na]+

455.14898

220.9

[M-H]-

431.15248

216.6

[M+NH4]+

450.19358

219.8

[M+K]+

471.12292

207.6

[M+H-H2O]+

415.15702

198.2

[M+HCOO]-

477.15796

224.5

[M+CH3COO]-

491.17361

236.4

[M+Na-2H]-

453.13443

211.6

[M]+

432.15921

201.4

[M]-

432.16031

201.4

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

311773-58-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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