CID 138039616

2241107-60-6

Structural Information

Molecular Formula
C14H20N2O4
SMILES
C1CN(CCN1C[C@@H](CO)O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H20N2O4/c17-10-13(18)9-15-5-7-16(8-6-15)12-3-1-11(2-4-12)14(19)20/h1-4,13,17-18H,5-10H2,(H,19,20)/t13-/m0/s1
InChIKey
ZRQKHLBKWYJSMW-ZDUSSCGKSA-N
Compound name
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1423 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14958 165.3
[M+Na]+ 303.13152 168.7
[M-H]- 279.13502 164.3
[M+NH4]+ 298.17612 175.8
[M+K]+ 319.10546 165.3
[M+H-H2O]+ 263.13956 156.9
[M+HCOO]- 325.14050 177.2
[M+CH3COO]- 339.15615 192.8
[M+Na-2H]- 301.11697 165.4
[M]+ 280.14175 160.2
[M]- 280.14285 160.2
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.