CID 25063264

113740-61-7

Structural Information

Molecular Formula
C19H21ClN2O2
SMILES
C1CN(CCN1CC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)
InChIKey
NBQBQRKLQXVPIS-UHFFFAOYSA-N
Compound name
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

344.12915 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13643 181.2
[M+Na]+ 367.11837 195.3
[M+NH4]+ 362.16297 188.6
[M+K]+ 383.09231 187.4
[M-H]- 343.12187 185.7
[M+Na-2H]- 365.10382 189.5
[M]+ 344.12860 184.7
[M]- 344.12970 184.7
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