CID 22685678

4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid hydrochloride

Structural Information

Molecular Formula
C14H18N2O3
SMILES
CC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H18N2O3/c1-11(17)16-8-6-15(7-9-16)10-12-2-4-13(5-3-12)14(18)19/h2-5H,6-10H2,1H3,(H,18,19)
InChIKey
VCHHCVRGSMCDDS-UHFFFAOYSA-N
Compound name
4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.13174 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13902 160.8
[M+Na]+ 285.12096 165.7
[M-H]- 261.12446 162.7
[M+NH4]+ 280.16556 173.6
[M+K]+ 301.09490 162.7
[M+H-H2O]+ 245.12900 152.2
[M+HCOO]- 307.12994 175.7
[M+CH3COO]- 321.14559 193.9
[M+Na-2H]- 283.10641 161.8
[M]+ 262.13119 157.2
[M]- 262.13229 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.