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]+ 332.045076 167.7
[M+Na]+ 354.027018 176.0
[M-H]- 330.030524 170.2
[M+NH4]+ 349.071623 182.5
[M+K]+ 370.000958 171.2
[M+H-H2O]+ 314.035060 164.3
[M+HCOO]- 376.036001 177.9
[M+CH3COO]- 390.051651 208.4
[M+Na-2H]- 352.012466 167.8
[M]+ 331.03725142 172.7
[M]- 331.03834858 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.