CID 67091692

3-methylisoquinoline-6-carboxylic acid

Structural Information

Molecular Formula
C11H9NO2
SMILES
CC1=CC2=C(C=CC(=C2)C(=O)O)C=N1
InChI
InChI=1S/C11H9NO2/c1-7-4-10-5-8(11(13)14)2-3-9(10)6-12-7/h2-6H,1H3,(H,13,14)
InChIKey
JFIANAOVVFQMDM-UHFFFAOYSA-N
Compound name
3-methylisoquinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

187.06332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 137.9
[M+Na]+ 210.05254 152.3
[M+NH4]+ 205.09714 146.5
[M+K]+ 226.02648 145.8
[M-H]- 186.05604 139.8
[M+Na-2H]- 208.03799 144.9
[M]+ 187.06277 140.5
[M]- 187.06387 140.5
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

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