CID 60768744

Ethyl 1-chloroisoquinoline-3-carboxylate

Structural Information

Molecular Formula
C12H10ClNO2
SMILES
CCOC(=O)C1=CC2=CC=CC=C2C(=N1)Cl
InChI
InChI=1S/C12H10ClNO2/c1-2-16-12(15)10-7-8-5-3-4-6-9(8)11(13)14-10/h3-7H,2H2,1H3
InChIKey
GXEXRFKWVZFFHB-UHFFFAOYSA-N
Compound name
ethyl 1-chloroisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

235.04001 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.047286 147.2
[M+Na]+ 258.029228 157.4
[M-H]- 234.032734 150.6
[M+NH4]+ 253.073833 165.9
[M+K]+ 274.003168 153.0
[M+H-H2O]+ 218.037270 140.9
[M+HCOO]- 280.038211 164.4
[M+CH3COO]- 294.053861 189.9
[M+Na-2H]- 256.014676 154.1
[M]+ 235.03946142 151.8
[M]- 235.04055858 151.8
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