CID 510708

Benzenebutanoic acid, 3-[(3-cyanobenzoyl)amino]-a,g-dioxo-

Structural Information

Molecular Formula
C18H12N2O5
SMILES
C1=CC(=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)C#N
InChI
InChI=1S/C18H12N2O5/c19-10-11-3-1-5-13(7-11)17(23)20-14-6-2-4-12(8-14)15(21)9-16(22)18(24)25/h1-8H,9H2,(H,20,23)(H,24,25)
InChIKey
RJBGSGSFZHSHTM-UHFFFAOYSA-N
Compound name
4-[3-[(3-cyanobenzoyl)amino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.07462 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08190 184.4
[M+Na]+ 359.06384 191.4
[M-H]- 335.06734 188.1
[M+NH4]+ 354.10844 194.4
[M+K]+ 375.03778 187.2
[M+H-H2O]+ 319.07188 169.7
[M+HCOO]- 381.07282 200.9
[M+CH3COO]- 395.08847 219.7
[M+Na-2H]- 357.04929 183.1
[M]+ 336.07407 179.1
[M]- 336.07517 179.1
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

No patent data available for this compound.