PubChemLite - 312496-74-5 (C27H26F3N3O2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4C(F)(F)F)N)C#N

InChI

InChI=1S/C27H26F3N3O2/c1-4-35-17-11-9-16(10-12-17)23-18(15-31)25(32)33(20-8-6-5-7-19(20)27(28,29)30)21-13-26(2,3)14-22(34)24(21)23/h5-12,23H,4,13-14,32H2,1-3H3

InChIKey

RQFAFFOOCQLIIL-UHFFFAOYSA-N

Compound name

2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-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]+	482.20500	221.0
[M+Na]+	504.18694	231.8
[M-H]-	480.19044	223.7
[M+NH4]+	499.23154	228.6
[M+K]+	520.16088	221.4
[M+H-H2O]+	464.19498	202.3
[M+HCOO]-	526.19592	229.3
[M+CH3COO]-	540.21157	249.5
[M+Na-2H]-	502.17239	218.0
[M]+	481.19717	211.6
[M]-	481.19827	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20500

221.0

[M+Na]+

504.18694

231.8

[M-H]-

480.19044

223.7

[M+NH4]+

499.23154

228.6

[M+K]+

520.16088

221.4

[M+H-H2O]+

464.19498

202.3

[M+HCOO]-

526.19592

229.3

[M+CH3COO]-

540.21157

249.5

[M+Na-2H]-

502.17239

218.0

[M]+

481.19717

211.6

[M]-

481.19827

211.6

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

312496-74-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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