CID 4362029

311323-39-4

Structural Information

Molecular Formula
C23H22BrN3OS
SMILES
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC(=CS4)Br)C(=O)CC(C3)(C)C
InChI
InChI=1S/C23H22BrN3OS/c1-13-4-6-15(7-5-13)27-17-9-23(2,3)10-18(28)21(17)20(16(11-25)22(27)26)19-8-14(24)12-29-19/h4-8,12,20H,9-10,26H2,1-3H3
InChIKey
ALWMDFMYMPJAND-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0667 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.07398 189.6
[M+Na]+ 490.05592 194.1
[M+NH4]+ 485.10052 192.7
[M+K]+ 506.02986 187.8
[M-H]- 466.05942 187.5
[M+Na-2H]- 488.04137 191.8
[M]+ 467.06615 188.6
[M]- 467.06725 188.6
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.