CID 24165022

397875-48-8

Structural Information

Molecular Formula
C19H19BrN2O
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)Br)C#N
InChI
InChI=1S/C19H19BrN2O/c1-11-14(10-21)17(12-4-6-13(20)7-5-12)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,17,22H,8-9H2,1-3H3
InChIKey
WXXNEYDWZXZWLK-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.06808 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.075356 178.7
[M+Na]+ 393.057298 192.7
[M-H]- 369.060804 183.7
[M+NH4]+ 388.101903 194.5
[M+K]+ 409.031238 176.5
[M+H-H2O]+ 353.065340 171.2
[M+HCOO]- 415.066281 191.6
[M+CH3COO]- 429.081931 189.1
[M+Na-2H]- 391.042746 181.1
[M]+ 370.06753142 188.2
[M]- 370.06862858 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.