CID 506084

4-acetamido-3-(2,3-dihydroxypropyl)benzoic acid

Structural Information

Molecular Formula
C12H15NO5
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)CC(CO)O
InChI
InChI=1S/C12H15NO5/c1-7(15)13-11-3-2-8(12(17)18)4-9(11)5-10(16)6-14/h2-4,10,14,16H,5-6H2,1H3,(H,13,15)(H,17,18)
InChIKey
FIQZSBRSYYLRBU-UHFFFAOYSA-N
Compound name
4-acetamido-3-(2,3-dihydroxypropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

253.09502 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10230 155.7
[M+Na]+ 276.08424 160.9
[M-H]- 252.08774 155.3
[M+NH4]+ 271.12884 170.1
[M+K]+ 292.05818 158.9
[M+H-H2O]+ 236.09228 149.6
[M+HCOO]- 298.09322 174.1
[M+CH3COO]- 312.10887 191.3
[M+Na-2H]- 274.06969 156.0
[M]+ 253.09447 154.8
[M]- 253.09557 154.8
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.