CID 16771242

3-(4-methylpiperazin-1-ylmethyl)benzoic acid

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CN1CCN(CC1)CC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C13H18N2O2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
InChIKey
SMSCFZLMSBEZQU-UHFFFAOYSA-N
Compound name
3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

234.13683 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 154.8
[M+Na]+ 257.126048 160.1
[M-H]- 233.129554 156.7
[M+NH4]+ 252.170653 168.8
[M+K]+ 273.099988 156.8
[M+H-H2O]+ 217.134090 146.2
[M+HCOO]- 279.135031 170.6
[M+CH3COO]- 293.150681 189.2
[M+Na-2H]- 255.111496 157.3
[M]+ 234.13628142 150.7
[M]- 234.13737858 150.7
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