CID 4359312

70553-45-6

Structural Information

Molecular Formula
C22H16N2O6
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)C(=O)O)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H16N2O6/c25-19(13-7-3-1-4-8-13)23-17-12-18(16(22(29)30)11-15(17)21(27)28)24-20(26)14-9-5-2-6-10-14/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
UUDYZUDTQPLDDP-UHFFFAOYSA-N
Compound name
4,6-dibenzamidobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

50
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