CID 484048

Schembl6198157

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
C1=CC=C2C(=C1)C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O2/c18-12-7-5-11(6-8-12)9-20-17(22)14-10-19-15-4-2-1-3-13(15)16(14)21/h1-8,10H,9H2,(H,19,21)(H,20,22)
InChIKey
IRKIMPUKNZIHQR-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

312.06656 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 168.6
[M+Na]+ 335.05578 177.7
[M-H]- 311.05928 173.7
[M+NH4]+ 330.10038 182.7
[M+K]+ 351.02972 170.3
[M+H-H2O]+ 295.06382 160.7
[M+HCOO]- 357.06476 185.1
[M+CH3COO]- 371.08041 179.6
[M+Na-2H]- 333.04123 174.5
[M]+ 312.06601 169.7
[M]- 312.06711 169.7
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