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

848
Patents

280.0251 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.032376 155.7
[M+Na]+ 303.014318 164.7
[M-H]- 279.017824 156.9
[M+NH4]+ 298.058923 170.8
[M+K]+ 318.988258 160.1
[M+H-H2O]+ 263.022360 150.0
[M+HCOO]- 325.023301 170.6
[M+CH3COO]- 339.038951 195.8
[M+Na-2H]- 300.999766 160.5
[M]+ 280.02455142 158.1
[M]- 280.02564858 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

literature stripe

Patent stripe

patents stripe