CID 45089622

Methyl 5-aminoisoquinoline-1-carboxylate

Structural Information

Molecular Formula
C11H10N2O2
SMILES
COC(=O)C1=NC=CC2=C1C=CC=C2N
InChI
InChI=1S/C11H10N2O2/c1-15-11(14)10-8-3-2-4-9(12)7(8)5-6-13-10/h2-6H,12H2,1H3
InChIKey
UZUHCAHZUNUWEP-UHFFFAOYSA-N
Compound name
methyl 5-aminoisoquinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

202.07423 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.081506 141.7
[M+Na]+ 225.063448 150.7
[M-H]- 201.066954 144.9
[M+NH4]+ 220.108053 160.2
[M+K]+ 241.037388 147.9
[M+H-H2O]+ 185.071490 134.7
[M+HCOO]- 247.072431 164.3
[M+CH3COO]- 261.088081 187.4
[M+Na-2H]- 223.048896 148.9
[M]+ 202.07368142 142.1
[M]- 202.07477858 142.1
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