CID 131677207

Methyl 3-(piperazin-2-yl)benzoate

Structural Information

Molecular Formula
C12H16N2O2
SMILES
COC(=O)C1=CC=CC(=C1)C2CNCCN2
InChI
InChI=1S/C12H16N2O2/c1-16-12(15)10-4-2-3-9(7-10)11-8-13-5-6-14-11/h2-4,7,11,13-14H,5-6,8H2,1H3
InChIKey
RGFXYKVXYJYUFP-UHFFFAOYSA-N
Compound name
methyl 3-piperazin-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.12119 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 151.1
[M+Na]+ 243.110408 155.6
[M-H]- 219.113914 151.4
[M+NH4]+ 238.155013 164.8
[M+K]+ 259.084348 151.6
[M+H-H2O]+ 203.118450 142.8
[M+HCOO]- 265.119391 165.8
[M+CH3COO]- 279.135041 181.9
[M+Na-2H]- 241.095856 154.4
[M]+ 220.12064142 144.3
[M]- 220.12173858 144.3
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.