CID 134327856

1427082-01-6

Structural Information

Molecular Formula
C19H20N2O4
SMILES
C1CN(CCN1C2=CC=C(C=C2)C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H20N2O4/c22-18(23)16-6-8-17(9-7-16)20-10-12-21(13-11-20)19(24)25-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,22,23)
InChIKey
IJGALWHVOLAPRQ-UHFFFAOYSA-N
Compound name
4-(4-phenylmethoxycarbonylpiperazin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

340.1423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14958 179.9
[M+Na]+ 363.13152 183.4
[M-H]- 339.13502 184.4
[M+NH4]+ 358.17612 188.6
[M+K]+ 379.10546 179.5
[M+H-H2O]+ 323.13956 169.1
[M+HCOO]- 385.14050 194.5
[M+CH3COO]- 399.15615 206.5
[M+Na-2H]- 361.11697 180.8
[M]+ 340.14175 176.4
[M]- 340.14285 176.4
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