CID 22923763

Methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate

Structural Information

Molecular Formula
C12H10ClNO3
SMILES
COC1=C(N=C(C2=CC=CC=C21)Cl)C(=O)OC
InChI
InChI=1S/C12H10ClNO3/c1-16-10-7-5-3-4-6-8(7)11(13)14-9(10)12(15)17-2/h3-6H,1-2H3
InChIKey
RIANOGWCACLOPK-UHFFFAOYSA-N
Compound name
methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

251.03493 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04221 149.6
[M+Na]+ 274.02415 160.7
[M-H]- 250.02765 153.5
[M+NH4]+ 269.06875 168.0
[M+K]+ 289.99809 157.0
[M+H-H2O]+ 234.03219 143.5
[M+HCOO]- 296.03313 167.1
[M+CH3COO]- 310.04878 193.1
[M+Na-2H]- 272.00960 155.9
[M]+ 251.03438 156.1
[M]- 251.03548 156.1
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