CID 2927953

Oprea1_748078

Structural Information

Molecular Formula
C23H19ClN2O2S
SMILES
C1=CC=C(C=C1)CCC(=O)NC(C2=CC=CS2)C3=CC(=C4C=CC=NC4=C3O)Cl
InChI
InChI=1S/C23H19ClN2O2S/c24-18-14-17(23(28)22-16(18)8-4-12-25-22)21(19-9-5-13-29-19)26-20(27)11-10-15-6-2-1-3-7-15/h1-9,12-14,21,28H,10-11H2,(H,26,27)
InChIKey
SRLJNSQTNHJWPA-UHFFFAOYSA-N
Compound name
N-[(5-chloro-8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

10
Patents

422.08557 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.09285 197.6
[M+Na]+ 445.07479 205.9
[M-H]- 421.07829 206.1
[M+NH4]+ 440.11939 209.4
[M+K]+ 461.04873 197.7
[M+H-H2O]+ 405.08283 189.6
[M+HCOO]- 467.08377 209.6
[M+CH3COO]- 481.09942 206.9
[M+Na-2H]- 443.06024 198.1
[M]+ 422.08502 203.2
[M]- 422.08612 203.2
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