CID 20067037

259243-56-6

Structural Information

Molecular Formula
C11H7NO4
SMILES
C1=CC=C2C(=C1)C=C(N=C2C(=O)O)C(=O)O
InChI
InChI=1S/C11H7NO4/c13-10(14)8-5-6-3-1-2-4-7(6)9(12-8)11(15)16/h1-5H,(H,13,14)(H,15,16)
InChIKey
OVVFNTKIYKUVPM-UHFFFAOYSA-N
Compound name
isoquinoline-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

217.0375 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04478 143.6
[M+Na]+ 240.02672 156.1
[M+NH4]+ 235.07132 150.2
[M+K]+ 256.00066 151.8
[M-H]- 216.03022 143.4
[M+Na-2H]- 238.01217 148.6
[M]+ 217.03695 145.1
[M]- 217.03805 145.1
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