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

69
Patents

248.15248 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.15976 159.0
[M+Na]+ 271.14170 163.5
[M-H]- 247.14520 160.7
[M+NH4]+ 266.18630 172.4
[M+K]+ 287.11564 160.6
[M+H-H2O]+ 231.14974 150.4
[M+HCOO]- 293.15068 173.4
[M+CH3COO]- 307.16633 193.2
[M+Na-2H]- 269.12715 159.8
[M]+ 248.15193 154.6
[M]- 248.15303 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