CID 68859

Cloxacepride

Structural Information

Molecular Formula
C22H27Cl2N3O4
SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NC(=O)COC2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C22H27Cl2N3O4/c1-4-27(5-2)11-10-25-22(29)17-12-18(24)19(13-20(17)30-3)26-21(28)14-31-16-8-6-15(23)7-9-16/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,29)(H,26,28)
InChIKey
VZNJZQAFQDEJOO-UHFFFAOYSA-N
Compound name
5-chloro-4-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

44
Patents

467.13785 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.145126 211.0
[M+Na]+ 490.127068 216.1
[M-H]- 466.130574 217.9
[M+NH4]+ 485.171673 220.6
[M+K]+ 506.101008 211.7
[M+H-H2O]+ 450.135110 203.0
[M+HCOO]- 512.136051 226.0
[M+CH3COO]- 526.151701 243.3
[M+Na-2H]- 488.112516 209.2
[M]+ 467.13730142 220.4
[M]- 467.13839858 220.4
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

patents stripe