CID 5073185

311315-60-3

Structural Information

Molecular Formula
C22H19BrClN3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC=C(S4)Br)C(=O)C1)C
InChI
InChI=1S/C22H19BrClN3OS/c1-22(2)9-15-20(16(28)10-22)19(17-7-8-18(23)29-17)14(11-25)21(26)27(15)13-5-3-12(24)4-6-13/h3-8,19H,9-10,26H2,1-2H3
InChIKey
FEJAJPLTUWAPDU-UHFFFAOYSA-N
Compound name
2-amino-4-(5-bromothiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.0121 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.01938 204.9
[M+Na]+ 510.00132 221.5
[M-H]- 486.00482 213.7
[M+NH4]+ 505.04592 219.9
[M+K]+ 525.97526 203.3
[M+H-H2O]+ 470.00936 198.1
[M+HCOO]- 532.01030 212.2
[M+CH3COO]- 546.02595 214.8
[M+Na-2H]- 507.98677 202.9
[M]+ 487.01155 218.8
[M]- 487.01265 218.8
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.