CID 749489

4-[(3-chlorophenyl)amino]-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H10ClNO3
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)CCC(=O)O
InChI
InChI=1S/C10H10ClNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)
InChIKey
FUYXHCXIVNUOJX-UHFFFAOYSA-N
Compound name
4-(3-chloroanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

227.03493 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04221 146.0
[M+Na]+ 250.02415 153.4
[M-H]- 226.02765 148.4
[M+NH4]+ 245.06875 163.9
[M+K]+ 265.99809 149.7
[M+H-H2O]+ 210.03219 141.0
[M+HCOO]- 272.03313 164.4
[M+CH3COO]- 286.04878 187.0
[M+Na-2H]- 248.00960 149.9
[M]+ 227.03438 147.7
[M]- 227.03548 147.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe