CID 484053

Schembl6198937

Structural Information

Molecular Formula
C21H15ClN2O2S
SMILES
C1=CSC(=C1)C2=CC3=C(C=C2)NC=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H15ClN2O2S/c22-15-6-3-13(4-7-15)11-24-21(26)17-12-23-18-8-5-14(10-16(18)20(17)25)19-2-1-9-27-19/h1-10,12H,11H2,(H,23,25)(H,24,26)
InChIKey
JSUVTMOOWMPMCA-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-4-oxo-6-thiophen-2-yl-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

394.0543 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06158 190.1
[M+Na]+ 417.04352 200.9
[M-H]- 393.04702 199.3
[M+NH4]+ 412.08812 203.5
[M+K]+ 433.01746 191.9
[M+H-H2O]+ 377.05156 182.5
[M+HCOO]- 439.05250 204.0
[M+CH3COO]- 453.06815 200.8
[M+Na-2H]- 415.02897 191.7
[M]+ 394.05375 195.3
[M]- 394.05485 195.3
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

patents stripe