CID 84885

3-acetamidophthalic acid

Structural Information

Molecular Formula
C10H9NO5
SMILES
CC(=O)NC1=CC=CC(=C1C(=O)O)C(=O)O
InChI
InChI=1S/C10H9NO5/c1-5(12)11-7-4-2-3-6(9(13)14)8(7)10(15)16/h2-4H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKey
ONSCGVISIRLDJQ-UHFFFAOYSA-N
Compound name
3-acetamidophthalic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

38
Patents

223.04807 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.05535 144.4
[M+Na]+ 246.03729 151.3
[M-H]- 222.04079 145.9
[M+NH4]+ 241.08189 160.8
[M+K]+ 262.01123 149.9
[M+H-H2O]+ 206.04533 138.6
[M+HCOO]- 268.04627 165.3
[M+CH3COO]- 282.06192 186.7
[M+Na-2H]- 244.02274 146.4
[M]+ 223.04752 144.0
[M]- 223.04862 144.0
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