CID 169408355

4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid

Structural Information

Molecular Formula
C18H13ClN2O3
SMILES
C1=CC(=CC(=C1)Cl)CC(=O)NC2=C3C=C(C=CC3=CN=C2)C(=O)O
InChI
InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-5-4-12(18(23)24)8-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)
InChIKey
UKFWXTVAPKPVEE-UHFFFAOYSA-N
Compound name
4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.06146 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06874 175.0
[M+Na]+ 363.05068 183.2
[M-H]- 339.05418 180.1
[M+NH4]+ 358.09528 187.7
[M+K]+ 379.02462 176.9
[M+H-H2O]+ 323.05872 166.9
[M+HCOO]- 385.05966 190.4
[M+CH3COO]- 399.07531 209.8
[M+Na-2H]- 361.03613 179.5
[M]+ 340.06091 177.4
[M]- 340.06201 177.4
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.