CID 260936

Isoquinoline-5-carboxylic acid

Structural Information

Molecular Formula
C10H7NO2
SMILES
C1=CC2=C(C=CN=C2)C(=C1)C(=O)O
InChI
InChI=1S/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13)
InChIKey
ZIPLFLRGHZAXSJ-UHFFFAOYSA-N
Compound name
isoquinoline-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

278
Patents

173.04768 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.054956 132.7
[M+Na]+ 196.036898 141.6
[M-H]- 172.040404 134.9
[M+NH4]+ 191.081503 152.0
[M+K]+ 212.010838 138.6
[M+H-H2O]+ 156.044940 126.3
[M+HCOO]- 218.045881 153.7
[M+CH3COO]- 232.061531 177.0
[M+Na-2H]- 194.022346 141.4
[M]+ 173.04713142 132.3
[M]- 173.04822858 132.3
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