CID 657140

4-(2-(3-nitrobenzoylamino)phenoxy)phthalic acid

Structural Information

Molecular Formula
C21H14N2O8
SMILES
C1=CC=C(C(=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC3=CC(=C(C=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
InChIKey
NAQUAVBNIYTIIS-UHFFFAOYSA-N
Compound name
4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

422.075 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08228 191.5
[M+Na]+ 445.06422 194.2
[M-H]- 421.06772 198.6
[M+NH4]+ 440.10882 197.2
[M+K]+ 461.03816 187.8
[M+H-H2O]+ 405.07226 185.8
[M+HCOO]- 467.07320 211.9
[M+CH3COO]- 481.08885 217.6
[M+Na-2H]- 443.04967 194.2
[M]+ 422.07445 190.3
[M]- 422.07555 190.3
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