CID 3922008

311325-89-0

Structural Information

Molecular Formula
C23H22BrN3OS
SMILES
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(S4)Br)C(=O)CC(C3)(C)C
InChI
InChI=1S/C23H22BrN3OS/c1-13-4-6-14(7-5-13)27-16-10-23(2,3)11-17(28)21(16)20(15(12-25)22(27)26)18-8-9-19(24)29-18/h4-9,20H,10-11,26H2,1-3H3
InChIKey
UAFZOLFYATWDGI-UHFFFAOYSA-N
Compound name
2-amino-4-(5-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

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.07398 202.5
[M+Na]+ 490.05592 217.8
[M-H]- 466.05942 211.1
[M+NH4]+ 485.10052 217.3
[M+K]+ 506.02986 200.7
[M+H-H2O]+ 450.06396 194.9
[M+HCOO]- 512.06490 213.3
[M+CH3COO]- 526.08055 212.3
[M+Na-2H]- 488.04137 200.4
[M]+ 467.06615 214.8
[M]- 467.06725 214.8
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.