CID 4554902

Chembl203881

Structural Information

Molecular Formula
C18H17ClN2O4
SMILES
C1=CC=C(C=C1)CC(=O)NC2=C(C=CC(=C2)NC(=O)CCC(=O)O)Cl
InChI
InChI=1S/C18H17ClN2O4/c19-14-7-6-13(20-16(22)8-9-18(24)25)11-15(14)21-17(23)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,20,22)(H,21,23)(H,24,25)
InChIKey
SXPLBRDHWQVKKC-UHFFFAOYSA-N
Compound name
4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

360.08768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09496 181.9
[M+Na]+ 383.07690 186.9
[M-H]- 359.08040 187.0
[M+NH4]+ 378.12150 193.6
[M+K]+ 399.05084 181.9
[M+H-H2O]+ 343.08494 174.4
[M+HCOO]- 405.08588 199.5
[M+CH3COO]- 419.10153 215.0
[M+Na-2H]- 381.06235 182.9
[M]+ 360.08713 183.9
[M]- 360.08823 183.9
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

No patent data available for this compound.