CID 570005

2-benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H15NO3
SMILES
C1C(N(CC2=CC=CC=C21)C(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)
InChIKey
QBBPKILWLZTVIC-UHFFFAOYSA-N
Compound name
2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

281.1052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11248 163.3
[M+Na]+ 304.09442 169.0
[M-H]- 280.09792 167.6
[M+NH4]+ 299.13902 177.4
[M+K]+ 320.06836 164.8
[M+H-H2O]+ 264.10246 154.8
[M+HCOO]- 326.10340 179.6
[M+CH3COO]- 340.11905 197.6
[M+Na-2H]- 302.07987 166.8
[M]+ 281.10465 160.2
[M]- 281.10575 160.2
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