CID 3022143

Butanoic acid, 4-(benzoylamino)-4-oxo-

Structural Information

Molecular Formula
C11H11NO4
SMILES
C1=CC=C(C=C1)C(=O)NC(=O)CCC(=O)O
InChI
InChI=1S/C11H11NO4/c13-9(6-7-10(14)15)12-11(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)(H,12,13,16)
InChIKey
BTMTUVUQGHSUMT-UHFFFAOYSA-N
Compound name
4-benzamido-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

221.0688 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07608 147.5
[M+Na]+ 244.05802 152.7
[M-H]- 220.06152 149.5
[M+NH4]+ 239.10262 164.2
[M+K]+ 260.03196 151.2
[M+H-H2O]+ 204.06606 141.0
[M+HCOO]- 266.06700 169.4
[M+CH3COO]- 280.08265 186.6
[M+Na-2H]- 242.04347 150.7
[M]+ 221.06825 147.0
[M]- 221.06935 147.0
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