CID 3646524

311320-85-1

Structural Information

Molecular Formula
C21H18BrN3OS
SMILES
CC1=CC(=CC=C1)N2C3=C(C(C(=C2N)C#N)C4=CC(=CS4)Br)C(=O)CCC3
InChI
InChI=1S/C21H18BrN3OS/c1-12-4-2-5-14(8-12)25-16-6-3-7-17(26)20(16)19(15(10-23)21(25)24)18-9-13(22)11-27-18/h2,4-5,8-9,11,19H,3,6-7,24H2,1H3
InChIKey
PCDFKXFBOGRRFT-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

439.0354 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.04268 196.6
[M+Na]+ 462.02462 211.1
[M-H]- 438.02812 204.9
[M+NH4]+ 457.06922 210.4
[M+K]+ 477.99856 194.5
[M+H-H2O]+ 422.03266 188.6
[M+HCOO]- 484.03360 208.0
[M+CH3COO]- 498.04925 206.4
[M+Na-2H]- 460.01007 194.5
[M]+ 439.03485 207.5
[M]- 439.03595 207.5
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.