CID 11830161

Methyl isoquinoline-4-carboxylate

Structural Information

Molecular Formula
C11H9NO2
SMILES
COC(=O)C1=CN=CC2=CC=CC=C21
InChI
InChI=1S/C11H9NO2/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10/h2-7H,1H3
InChIKey
GOMAQBGRXCIEBF-UHFFFAOYSA-N
Compound name
methyl isoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

187.06332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 137.1
[M+Na]+ 210.05254 146.1
[M-H]- 186.05604 140.6
[M+NH4]+ 205.09714 156.6
[M+K]+ 226.02648 143.7
[M+H-H2O]+ 170.06058 130.2
[M+HCOO]- 232.06152 159.3
[M+CH3COO]- 246.07717 181.9
[M+Na-2H]- 208.03799 145.8
[M]+ 187.06277 138.9
[M]- 187.06387 138.9
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