CID 4741683

4-[4-(propan-2-yl)piperazin-1-yl]benzoic acid hydrochloride

Structural Information

Molecular Formula
C14H20N2O2
SMILES
CC(C)N1CCN(CC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H20N2O2/c1-11(2)15-7-9-16(10-8-15)13-5-3-12(4-6-13)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)
InChIKey
TVFABCRYJXZFKI-UHFFFAOYSA-N
Compound name
4-(4-propan-2-ylpiperazin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

248.15248 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.159756 159.0
[M+Na]+ 271.141698 163.5
[M-H]- 247.145204 160.7
[M+NH4]+ 266.186303 172.4
[M+K]+ 287.115638 160.6
[M+H-H2O]+ 231.149740 150.4
[M+HCOO]- 293.150681 173.4
[M+CH3COO]- 307.166331 193.2
[M+Na-2H]- 269.127146 159.8
[M]+ 248.15193142 154.6
[M]- 248.15302858 154.6
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

patents stripe