CID 641183

Methyl 1-oxo-1,2-dihydroisoquinoline-3-carboxylate

Structural Information

Molecular Formula
C11H9NO3
SMILES
COC(=O)C1=CC2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C11H9NO3/c1-15-11(14)9-6-7-4-2-3-5-8(7)10(13)12-9/h2-6H,1H3,(H,12,13)
InChIKey
DPYAPCOWWDVERX-UHFFFAOYSA-N
Compound name
methyl 1-oxo-2H-isoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

203.05824 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 139.6
[M+Na]+ 226.04746 149.2
[M-H]- 202.05096 142.1
[M+NH4]+ 221.09206 157.9
[M+K]+ 242.02140 146.0
[M+H-H2O]+ 186.05550 133.1
[M+HCOO]- 248.05644 160.6
[M+CH3COO]- 262.07209 181.9
[M+Na-2H]- 224.03291 147.1
[M]+ 203.05769 140.7
[M]- 203.05879 140.7
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