CID 3791009

1009695-46-8

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]+ 316.073496 168.6
[M+Na]+ 338.055438 176.2
[M-H]- 314.058944 173.2
[M+NH4]+ 333.100043 182.7
[M+K]+ 354.029378 170.4
[M+H-H2O]+ 298.063480 161.1
[M+HCOO]- 360.064421 180.5
[M+CH3COO]- 374.080071 202.5
[M+Na-2H]- 336.040886 171.1
[M]+ 315.06567142 168.4
[M]- 315.06676858 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.