CID 124656

Isoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C10H7NO2
SMILES
C1=CC=C2C=NC(=CC2=C1)C(=O)O
InChI
InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChIKey
KVMMIDQDXZOPAB-UHFFFAOYSA-N
Compound name
isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1866
Patents

173.04768 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.05496 133.6
[M+Na]+ 196.03690 147.8
[M+NH4]+ 191.08150 142.3
[M+K]+ 212.01084 141.4
[M-H]- 172.04040 135.4
[M+Na-2H]- 194.02235 141.1
[M]+ 173.04713 136.1
[M]- 173.04823 136.1
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