CID 86767718

2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C11H11NO3
SMILES
CN1CC(C2=CC=CC=C2C1=O)C(=O)O
InChI
InChI=1S/C11H11NO3/c1-12-6-9(11(14)15)7-4-2-3-5-8(7)10(12)13/h2-5,9H,6H2,1H3,(H,14,15)
InChIKey
JNHXWZJXAAFTCW-UHFFFAOYSA-N
Compound name
2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.0739 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 141.5
[M+Na]+ 228.06312 150.0
[M-H]- 204.06662 143.6
[M+NH4]+ 223.10772 159.8
[M+K]+ 244.03706 147.2
[M+H-H2O]+ 188.07116 135.3
[M+HCOO]- 250.07210 159.6
[M+CH3COO]- 264.08775 184.4
[M+Na-2H]- 226.04857 146.3
[M]+ 205.07335 140.2
[M]- 205.07445 140.2
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