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

84
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 155.1
[M+Na]+ 257.126048 159.5
[M-H]- 233.129554 156.5
[M+NH4]+ 252.170653 168.9
[M+K]+ 273.099988 156.2
[M+H-H2O]+ 217.134090 146.2
[M+HCOO]- 279.135031 170.9
[M+CH3COO]- 293.150681 187.4
[M+Na-2H]- 255.111496 158.3
[M]+ 234.13628142 150.4
[M]- 234.13737858 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