CID 16776370

3-carbamoyl-2-[(2-fluorophenyl)formamido]propanoic acid

Structural Information

Molecular Formula
C11H11FN2O4
SMILES
C1=CC=C(C(=C1)C(=O)NC(CC(=O)N)C(=O)O)F
InChI
InChI=1S/C11H11FN2O4/c12-7-4-2-1-3-6(7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKey
KPEGVJBOQKWKMJ-UHFFFAOYSA-N
Compound name
4-amino-2-[(2-fluorobenzoyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.07028 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07756 153.9
[M+Na]+ 277.05950 158.7
[M-H]- 253.06300 154.2
[M+NH4]+ 272.10410 168.6
[M+K]+ 293.03344 157.2
[M+H-H2O]+ 237.06754 146.2
[M+HCOO]- 299.06848 174.0
[M+CH3COO]- 313.08413 197.0
[M+Na-2H]- 275.04495 153.8
[M]+ 254.06973 150.3
[M]- 254.07083 150.3
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.