CID 506088

Benzeneacetic acid, 2-(acetylamino)-5-carboxy-

Structural Information

Molecular Formula
C11H11NO5
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)CC(=O)O
InChI
InChI=1S/C11H11NO5/c1-6(13)12-9-3-2-7(11(16)17)4-8(9)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKey
KWXWLBRYCMLCIA-UHFFFAOYSA-N
Compound name
4-acetamido-3-(carboxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.06372 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07100 149.1
[M+Na]+ 260.05294 155.5
[M-H]- 236.05644 150.3
[M+NH4]+ 255.09754 164.8
[M+K]+ 276.02688 153.9
[M+H-H2O]+ 220.06098 143.0
[M+HCOO]- 282.06192 169.6
[M+CH3COO]- 296.07757 189.7
[M+Na-2H]- 258.03839 150.5
[M]+ 237.06317 149.0
[M]- 237.06427 149.0
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.