CID 1069143

3980-13-0

Structural Information

Molecular Formula
C22H16N2O6
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C22H16N2O6/c25-19(23-17-7-3-1-5-15(17)21(27)28)13-9-11-14(12-10-13)20(26)24-18-8-4-2-6-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
OZTGEJJJJHPYJZ-UHFFFAOYSA-N
Compound name
2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

20
Patents

404.10083 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10811 191.6
[M+Na]+ 427.09005 194.9
[M-H]- 403.09355 198.6
[M+NH4]+ 422.13465 198.8
[M+K]+ 443.06399 191.8
[M+H-H2O]+ 387.09809 181.8
[M+HCOO]- 449.09903 211.3
[M+CH3COO]- 463.11468 223.8
[M+Na-2H]- 425.07550 191.7
[M]+ 404.10028 190.0
[M]- 404.10138 190.0
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