CID 506089

Benzoic acid, 4-(acetylamino)-3-(2-amino-2-oxoethyl)-

Structural Information

Molecular Formula
C11H12N2O4
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)CC(=O)N
InChI
InChI=1S/C11H12N2O4/c1-6(14)13-9-3-2-7(11(16)17)4-8(9)5-10(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14)(H,16,17)
InChIKey
RLMZPGZZIDPRAX-UHFFFAOYSA-N
Compound name
4-acetamido-3-(2-amino-2-oxoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.07971 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.086986 150.9
[M+Na]+ 259.068928 157.0
[M-H]- 235.072434 153.0
[M+NH4]+ 254.113533 166.9
[M+K]+ 275.042868 155.4
[M+H-H2O]+ 219.076970 144.4
[M+HCOO]- 281.077911 173.1
[M+CH3COO]- 295.093561 194.6
[M+Na-2H]- 257.054376 152.0
[M]+ 236.07916142 149.5
[M]- 236.08025858 149.5
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

No patent data available for this compound.