CID 18698155

Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate

Structural Information

Molecular Formula
C11H8ClNO3
SMILES
COC(=O)C1=C(C2=CC=CC=C2C(=N1)Cl)O
InChI
InChI=1S/C11H8ClNO3/c1-16-11(15)8-9(14)6-4-2-3-5-7(6)10(12)13-8/h2-5,14H,1H3
InChIKey
JCLXQWPJRSUMFT-UHFFFAOYSA-N
Compound name
methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

237.01927 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02655 145.3
[M+Na]+ 260.00849 156.4
[M-H]- 236.01199 148.0
[M+NH4]+ 255.05309 163.5
[M+K]+ 275.98243 152.1
[M+H-H2O]+ 220.01653 139.8
[M+HCOO]- 282.01747 161.6
[M+CH3COO]- 296.03312 187.6
[M+Na-2H]- 257.99394 151.7
[M]+ 237.01872 149.6
[M]- 237.01982 149.6
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