CID 493845

4-(acetylamino)-3-acetoxybenzoic acid

Structural Information

Molecular Formula
C11H11NO5
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)OC(=O)C
InChI
InChI=1S/C11H11NO5/c1-6(13)12-9-4-3-8(11(15)16)5-10(9)17-7(2)14/h3-5H,1-2H3,(H,12,13)(H,15,16)
InChIKey
ZNHZOYIHGBRZNY-UHFFFAOYSA-N
Compound name
4-acetamido-3-acetyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

237.06372 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07100 148.6
[M+Na]+ 260.05294 155.5
[M-H]- 236.05644 151.3
[M+NH4]+ 255.09754 165.2
[M+K]+ 276.02688 154.8
[M+H-H2O]+ 220.06098 142.4
[M+HCOO]- 282.06192 170.7
[M+CH3COO]- 296.07757 191.4
[M+Na-2H]- 258.03839 150.6
[M]+ 237.06317 150.4
[M]- 237.06427 150.4
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