CID 506082

Benzoic acid, 4-(acetylamino)-3-(2-hydroxyethyl)-

Structural Information

Molecular Formula
C11H13NO4
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)CCO
InChI
InChI=1S/C11H13NO4/c1-7(14)12-10-3-2-9(11(15)16)6-8(10)4-5-13/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKey
VNLJBJGDJSLPHV-UHFFFAOYSA-N
Compound name
4-acetamido-3-(2-hydroxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

223.08446 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 147.9
[M+Na]+ 246.07368 154.4
[M-H]- 222.07718 149.1
[M+NH4]+ 241.11828 164.5
[M+K]+ 262.04762 152.2
[M+H-H2O]+ 206.08172 141.9
[M+HCOO]- 268.08266 169.0
[M+CH3COO]- 282.09831 187.3
[M+Na-2H]- 244.05913 150.4
[M]+ 223.08391 147.7
[M]- 223.08501 147.8
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