CID 6914666

223387-75-5

Structural Information

Molecular Formula
C12H9ClN2O4
SMILES
C1=CC=C2C(=C1)C(=C(N=C2Cl)C(=O)NCC(=O)O)O
InChI
InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
InChIKey
OUQVKRKGTAUJQA-UHFFFAOYSA-N
Compound name
2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

841
Patents

280.0251 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.03238 155.7
[M+Na]+ 303.01432 164.7
[M-H]- 279.01782 156.9
[M+NH4]+ 298.05892 170.8
[M+K]+ 318.98826 160.1
[M+H-H2O]+ 263.02236 150.0
[M+HCOO]- 325.02330 170.6
[M+CH3COO]- 339.03895 195.8
[M+Na-2H]- 300.99977 160.5
[M]+ 280.02455 158.1
[M]- 280.02565 158.1
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.