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

literature stripe

Patent stripe

patents stripe