CID 139598194

3-[(3,5-dichloro-4-methylbenzoyl)amino]-3-methyl-2-oxopentanoic acid

Structural Information

Molecular Formula
C14H15Cl2NO4
SMILES
CCC(C)(C(=O)C(=O)O)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl
InChI
InChI=1S/C14H15Cl2NO4/c1-4-14(3,11(18)13(20)21)17-12(19)8-5-9(15)7(2)10(16)6-8/h5-6H,4H2,1-3H3,(H,17,19)(H,20,21)
InChIKey
ZINVDOAOWUKNNU-UHFFFAOYSA-N
Compound name
3-[(3,5-dichloro-4-methylbenzoyl)amino]-3-methyl-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

331.0378 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.04508 167.7
[M+Na]+ 354.02702 176.0
[M-H]- 330.03052 170.2
[M+NH4]+ 349.07162 182.5
[M+K]+ 370.00096 171.2
[M+H-H2O]+ 314.03506 164.3
[M+HCOO]- 376.03600 177.9
[M+CH3COO]- 390.05165 208.4
[M+Na-2H]- 352.01247 167.8
[M]+ 331.03725 172.7
[M]- 331.03835 172.7
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

No patent data available for this compound.