CID 3791009

2-(2-chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H14ClNO3
SMILES
C1C(N(CC2=CC=CC=C21)C(=O)C3=CC=CC=C3Cl)C(=O)O
InChI
InChI=1S/C17H14ClNO3/c18-14-8-4-3-7-13(14)16(20)19-10-12-6-2-1-5-11(12)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)
InChIKey
BBVPTOVGZUPXIX-UHFFFAOYSA-N
Compound name
2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

315.06622 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07350 168.6
[M+Na]+ 338.05544 176.2
[M-H]- 314.05894 173.2
[M+NH4]+ 333.10004 182.7
[M+K]+ 354.02938 170.4
[M+H-H2O]+ 298.06348 161.1
[M+HCOO]- 360.06442 180.5
[M+CH3COO]- 374.08007 202.5
[M+Na-2H]- 336.04089 171.1
[M]+ 315.06567 168.4
[M]- 315.06677 168.4
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

No patent data available for this compound.