CID 7018627

Methyl 4-[(piperazin-1-yl)methyl]benzoate

Structural Information

Molecular Formula
C13H18N2O2
SMILES
COC(=O)C1=CC=C(C=C1)CN2CCNCC2
InChI
InChI=1S/C13H18N2O2/c1-17-13(16)12-4-2-11(3-5-12)10-15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
InChIKey
XJIVYTXCTMWGLR-UHFFFAOYSA-N
Compound name
methyl 4-(piperazin-1-ylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

234.13683 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 155.1
[M+Na]+ 257.12605 159.5
[M-H]- 233.12955 156.5
[M+NH4]+ 252.17065 168.9
[M+K]+ 273.09999 156.2
[M+H-H2O]+ 217.13409 146.2
[M+HCOO]- 279.13503 170.9
[M+CH3COO]- 293.15068 187.4
[M+Na-2H]- 255.11150 158.3
[M]+ 234.13628 150.4
[M]- 234.13738 150.4
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