CID 44828983

Methyl 4-(3-methylpiperazin-1-yl)benzoate

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CC1CN(CCN1)C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C13H18N2O2/c1-10-9-15(8-7-14-10)12-5-3-11(4-6-12)13(16)17-2/h3-6,10,14H,7-9H2,1-2H3
InChIKey
NHABNVYVQXLSEG-UHFFFAOYSA-N
Compound name
methyl 4-(3-methylpiperazin-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

234.13683 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 155.1
[M+Na]+ 257.12605 160.5
[M-H]- 233.12955 157.0
[M+NH4]+ 252.17065 169.2
[M+K]+ 273.09999 157.2
[M+H-H2O]+ 217.13409 146.5
[M+HCOO]- 279.13503 170.9
[M+CH3COO]- 293.15068 188.6
[M+Na-2H]- 255.11150 157.6
[M]+ 234.13628 150.9
[M]- 234.13738 150.9
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