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]+ 371.07536 178.7
[M+Na]+ 393.05730 192.7
[M-H]- 369.06080 183.7
[M+NH4]+ 388.10190 194.5
[M+K]+ 409.03124 176.5
[M+H-H2O]+ 353.06534 171.2
[M+HCOO]- 415.06628 191.6
[M+CH3COO]- 429.08193 189.1
[M+Na-2H]- 391.04275 181.1
[M]+ 370.06753 188.2
[M]- 370.06863 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.