PubChemLite - 361195-39-3 (C25H26FN3O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)NC(=O)C2=C(NC3=C(C2C4=CC=C(C=C4)F)C(=O)CC(C3)(C)C)C

InChI

InChI=1S/C25H26FN3O2/c1-14-6-5-7-20(27-14)29-24(31)21-15(2)28-18-12-25(3,4)13-19(30)23(18)22(21)16-8-10-17(26)11-9-16/h5-11,22,28H,12-13H2,1-4H3,(H,27,29,31)

InChIKey

ZTLHYLDXUCRLRH-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-2,7,7-trimethyl-N-(6-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-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]+	420.20818	205.3
[M+Na]+	442.19012	212.9
[M-H]-	418.19362	210.5
[M+NH4]+	437.23472	214.7
[M+K]+	458.16406	205.3
[M+H-H2O]+	402.19816	193.2
[M+HCOO]-	464.19910	217.8
[M+CH3COO]-	478.21475	212.6
[M+Na-2H]-	440.17557	204.4
[M]+	419.20035	201.2
[M]-	419.20145	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.20818

205.3

[M+Na]+

442.19012

212.9

[M-H]-

418.19362

210.5

[M+NH4]+

437.23472

214.7

[M+K]+

458.16406

205.3

[M+H-H2O]+

402.19816

193.2

[M+HCOO]-

464.19910

217.8

[M+CH3COO]-

478.21475

212.6

[M+Na-2H]-

440.17557

204.4

[M]+

419.20035

201.2

[M]-

419.20145

201.2

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

361195-39-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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