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

345
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

literature stripe

Patent stripe

patents stripe