CID 8692

1,2,3-propanetriol, 1-(4-aminobenzoate)

Structural Information

Molecular Formula
C10H13NO4
SMILES
C1=CC(=CC=C1C(=O)OCC(CO)O)N
InChI
InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2
InChIKey
WHQOKFZWSDOTQP-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

14555
Patents

211.08446 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09174 145.6
[M+Na]+ 234.07368 151.3
[M-H]- 210.07718 146.0
[M+NH4]+ 229.11828 162.2
[M+K]+ 250.04762 149.6
[M+H-H2O]+ 194.08172 139.4
[M+HCOO]- 256.08266 166.2
[M+CH3COO]- 270.09831 183.3
[M+Na-2H]- 232.05913 148.2
[M]+ 211.08391 144.3
[M]- 211.08501 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe