CID 22243516

2613383-66-5

Structural Information

Molecular Formula
C11H9NO2
SMILES
CC1=CC2=CC(=NC=C2C=C1)C(=O)O
InChI
InChI=1S/C11H9NO2/c1-7-2-3-8-6-12-10(11(13)14)5-9(8)4-7/h2-6H,1H3,(H,13,14)
InChIKey
PZAQCHWKBBYXCK-UHFFFAOYSA-N
Compound name
6-methylisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

187.06332 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 137.2
[M+Na]+ 210.05254 146.6
[M-H]- 186.05604 139.6
[M+NH4]+ 205.09714 156.2
[M+K]+ 226.02648 143.3
[M+H-H2O]+ 170.06058 130.8
[M+HCOO]- 232.06152 157.8
[M+CH3COO]- 246.07717 181.2
[M+Na-2H]- 208.03799 144.6
[M]+ 187.06277 137.6
[M]- 187.06387 137.6
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