CID 28819558

1-chloroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C10H6ClNO2
SMILES
C1=CC=C2C(=C1)C=C(N=C2Cl)C(=O)O
InChI
InChI=1S/C10H6ClNO2/c11-9-7-4-2-1-3-6(7)5-8(12-9)10(13)14/h1-5H,(H,13,14)
InChIKey
OLWCTKFRPTUTGY-UHFFFAOYSA-N
Compound name
1-chloroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

207.00871 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.01599 137.8
[M+Na]+ 229.99793 148.4
[M-H]- 206.00143 140.2
[M+NH4]+ 225.04253 156.9
[M+K]+ 245.97187 143.6
[M+H-H2O]+ 190.00597 132.4
[M+HCOO]- 252.00691 154.2
[M+CH3COO]- 266.02256 182.0
[M+Na-2H]- 227.98338 145.4
[M]+ 207.00816 140.0
[M]- 207.00926 140.0
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