CID 6454424

2,2'-(1,2-ethanediylbis(iminocarbonyl))bisbenzoic acid

Structural Information

Molecular Formula
C18H16N2O6
SMILES
C1=CC=C(C(=C1)C(=O)NCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C18H16N2O6/c21-15(11-5-1-3-7-13(11)17(23)24)19-9-10-20-16(22)12-6-2-4-8-14(12)18(25)26/h1-8H,9-10H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKey
VDGWBERLBOLCGW-UHFFFAOYSA-N
Compound name
2-[2-[(2-carboxybenzoyl)amino]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

356.10083 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.108106 179.8
[M+Na]+ 379.090048 183.0
[M-H]- 355.093554 183.5
[M+NH4]+ 374.134653 189.4
[M+K]+ 395.063988 180.7
[M+H-H2O]+ 339.098090 171.2
[M+HCOO]- 401.099031 199.7
[M+CH3COO]- 415.114681 214.2
[M+Na-2H]- 377.075496 179.8
[M]+ 356.10028142 178.9
[M]- 356.10137858 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe