CID 96110

63163-96-2

Structural Information

Molecular Formula
C13H15ClN2O4
SMILES
CC(C)(C)C(=O)CC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H15ClN2O4/c1-13(2,3)11(17)7-12(18)15-10-6-8(16(19)20)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,15,18)
InChIKey
HJVPUVSOKRKPPC-UHFFFAOYSA-N
Compound name
N-(2-chloro-5-nitrophenyl)-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

298.07202 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.079296 164.7
[M+Na]+ 321.061238 171.0
[M-H]- 297.064744 168.4
[M+NH4]+ 316.105843 179.8
[M+K]+ 337.035178 164.0
[M+H-H2O]+ 281.069280 164.4
[M+HCOO]- 343.070221 182.9
[M+CH3COO]- 357.085871 197.9
[M+Na-2H]- 319.046686 169.2
[M]+ 298.07147142 166.5
[M]- 298.07256858 166.5
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