CID 12004316

Psi-697

Structural Information

Molecular Formula
C21H18ClNO3
SMILES
C1CCC2=C(C1)C=CC3=C(C(=C(N=C23)CC4=CC=C(C=C4)Cl)O)C(=O)O
InChI
InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
InChIKey
DIEPFYNZGUUVHD-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

300
Patents

367.09753 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.10481 183.9
[M+Na]+ 390.08675 192.1
[M-H]- 366.09025 188.0
[M+NH4]+ 385.13135 196.3
[M+K]+ 406.06069 184.5
[M+H-H2O]+ 350.09479 175.6
[M+HCOO]- 412.09573 193.1
[M+CH3COO]- 426.11138 192.9
[M+Na-2H]- 388.07220 186.5
[M]+ 367.09698 184.1
[M]- 367.09808 184.1
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

No patent data available for this compound.