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 176.1
[M+Na]+ 363.05068 191.1
[M+NH4]+ 358.09528 183.4
[M+K]+ 379.02462 183.5
[M-H]- 339.05418 180.0
[M+Na-2H]- 361.03613 184.0
[M]+ 340.06091 179.6
[M]- 340.06201 179.6
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.