CID 6451685

41131-65-1

Structural Information

Molecular Formula
C15H17ClN2O4
SMILES
CC1=CC(=C(C=C1NC(=O)CC(=O)C)Cl)NC(=O)CC(=O)C
InChI
InChI=1S/C15H17ClN2O4/c1-8-4-13(18-15(22)6-10(3)20)11(16)7-12(8)17-14(21)5-9(2)19/h4,7H,5-6H2,1-3H3,(H,17,21)(H,18,22)
InChIKey
BXICAEQXJKTNSD-UHFFFAOYSA-N
Compound name
N-[5-chloro-2-methyl-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

324.08768 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09496 172.3
[M+Na]+ 347.07690 179.0
[M-H]- 323.08040 176.2
[M+NH4]+ 342.12150 186.9
[M+K]+ 363.05084 175.7
[M+H-H2O]+ 307.08494 166.6
[M+HCOO]- 369.08588 190.3
[M+CH3COO]- 383.10153 213.9
[M+Na-2H]- 345.06235 170.8
[M]+ 324.08713 176.6
[M]- 324.08823 176.6
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

patents stripe