CID 72213627

Methyl 1-chloroisoquinoline-7-carboxylate

Structural Information

Molecular Formula
C11H8ClNO2
SMILES
COC(=O)C1=CC2=C(C=C1)C=CN=C2Cl
InChI
InChI=1S/C11H8ClNO2/c1-15-11(14)8-3-2-7-4-5-13-10(12)9(7)6-8/h2-6H,1H3
InChIKey
SZKDMOYPYAUGPM-UHFFFAOYSA-N
Compound name
methyl 1-chloroisoquinoline-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.02435 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.031626 142.4
[M+Na]+ 244.013568 153.1
[M-H]- 220.017074 146.0
[M+NH4]+ 239.058173 161.7
[M+K]+ 259.987508 148.9
[M+H-H2O]+ 204.021610 136.4
[M+HCOO]- 266.022551 160.0
[M+CH3COO]- 280.038201 186.9
[M+Na-2H]- 241.999016 149.9
[M]+ 221.02380142 146.6
[M]- 221.02489858 146.6
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

No patent data available for this compound.