CID 2050627

705941-42-0

Structural Information

Molecular Formula
C14H18N2O3
SMILES
CC1=CC(=CC=C1)C(=O)N2CCN(CC2)CC(=O)O
InChI
InChI=1S/C14H18N2O3/c1-11-3-2-4-12(9-11)14(19)16-7-5-15(6-8-16)10-13(17)18/h2-4,9H,5-8,10H2,1H3,(H,17,18)
InChIKey
PMAPGDUOMFOLPL-UHFFFAOYSA-N
Compound name
2-[4-(3-methylbenzoyl)piperazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.13174 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.139016 160.8
[M+Na]+ 285.120958 165.7
[M-H]- 261.124464 162.7
[M+NH4]+ 280.165563 173.6
[M+K]+ 301.094898 162.7
[M+H-H2O]+ 245.129000 152.2
[M+HCOO]- 307.129941 175.7
[M+CH3COO]- 321.145591 193.9
[M+Na-2H]- 283.106406 161.8
[M]+ 262.13119142 157.2
[M]- 262.13228858 157.2
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.