PubChemLite - 353469-64-4 (C27H26BrN3O2)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CC=C(C=C4)OCC=C)C(=O)C1)C

InChI

InChI=1S/C27H26BrN3O2/c1-4-13-33-20-11-5-17(6-12-20)24-21(16-29)26(30)31(19-9-7-18(28)8-10-19)22-14-27(2,3)15-23(32)25(22)24/h4-12,24H,1,13-15,30H2,2-3H3

InChIKey

VZGGTLOQQRQFTJ-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-(4-prop-2-enoxyphenyl)-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]+	504.12813	217.1
[M+Na]+	526.11007	229.6
[M-H]-	502.11357	224.0
[M+NH4]+	521.15467	227.4
[M+K]+	542.08401	212.3
[M+H-H2O]+	486.11811	206.5
[M+HCOO]-	548.11905	229.8
[M+CH3COO]-	562.13470	224.6
[M+Na-2H]-	524.09552	215.6
[M]+	503.12030	227.3
[M]-	503.12140	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.12813

217.1

[M+Na]+

526.11007

229.6

[M-H]-

502.11357

224.0

[M+NH4]+

521.15467

227.4

[M+K]+

542.08401

212.3

[M+H-H2O]+

486.11811

206.5

[M+HCOO]-

548.11905

229.8

[M+CH3COO]-

562.13470

224.6

[M+Na-2H]-

524.09552

215.6

[M]+

503.12030

227.3

[M]-

503.12140

227.3

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

353469-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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