CID 24212589

853313-65-2

Structural Information

Molecular Formula
C23H21BrN2O2
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(O3)C4=CC=CC=C4Br)C#N
InChI
InChI=1S/C23H21BrN2O2/c1-13-15(12-25)21(22-17(26-13)10-23(2,3)11-18(22)27)20-9-8-19(28-20)14-6-4-5-7-16(14)24/h4-9,21,26H,10-11H2,1-3H3
InChIKey
FVVSXIPTEJDHKB-UHFFFAOYSA-N
Compound name
4-[5-(2-bromophenyl)furan-2-yl]-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

436.07864 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.08592 199.4
[M+Na]+ 459.06786 213.9
[M-H]- 435.07136 207.1
[M+NH4]+ 454.11246 212.9
[M+K]+ 475.04180 197.7
[M+H-H2O]+ 419.07590 191.0
[M+HCOO]- 481.07684 212.1
[M+CH3COO]- 495.09249 209.1
[M+Na-2H]- 457.05331 198.9
[M]+ 436.07809 210.4
[M]- 436.07919 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.