CID 510717

2,4-dioxo-4-[3-(phenylcarbamoylamino)phenyl]butanoic acid

Structural Information

Molecular Formula
C17H14N2O5
SMILES
C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H14N2O5/c20-14(10-15(21)16(22)23)11-5-4-8-13(9-11)19-17(24)18-12-6-2-1-3-7-12/h1-9H,10H2,(H,22,23)(H2,18,19,24)
InChIKey
BTMUKQQGDTZKNJ-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-(phenylcarbamoylamino)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09027 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09755 173.0
[M+Na]+ 349.07949 176.4
[M-H]- 325.08299 177.9
[M+NH4]+ 344.12409 184.4
[M+K]+ 365.05343 174.1
[M+H-H2O]+ 309.08753 164.3
[M+HCOO]- 371.08847 194.6
[M+CH3COO]- 385.10412 209.7
[M+Na-2H]- 347.06494 174.5
[M]+ 326.08972 171.8
[M]- 326.09082 171.8
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.