CID 6437849

86621-92-3

Structural Information

Molecular Formula
C22H25ClN2O2
SMILES
C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)C/C=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+
InChIKey
YQIGCNRBMYEJID-OWOJBTEDSA-N
Compound name
4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

11
Patents

384.16046 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16774 193.7
[M+Na]+ 407.14968 198.1
[M-H]- 383.15318 197.5
[M+NH4]+ 402.19428 201.9
[M+K]+ 423.12362 190.0
[M+H-H2O]+ 367.15772 182.9
[M+HCOO]- 429.15866 203.1
[M+CH3COO]- 443.17431 215.5
[M+Na-2H]- 405.13513 192.6
[M]+ 384.15991 191.7
[M]- 384.16101 191.7
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