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

258
Patents

173.04768 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.05496 132.7
[M+Na]+ 196.03690 141.6
[M-H]- 172.04040 134.9
[M+NH4]+ 191.08150 152.0
[M+K]+ 212.01084 138.6
[M+H-H2O]+ 156.04494 126.3
[M+HCOO]- 218.04588 153.7
[M+CH3COO]- 232.06153 177.0
[M+Na-2H]- 194.02235 141.4
[M]+ 173.04713 132.3
[M]- 173.04823 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