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
1
Annotation Hits

0
References

5
Patents

298.07202 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07930 164.7
[M+Na]+ 321.06124 171.0
[M-H]- 297.06474 168.4
[M+NH4]+ 316.10584 179.8
[M+K]+ 337.03518 164.0
[M+H-H2O]+ 281.06928 164.4
[M+HCOO]- 343.07022 182.9
[M+CH3COO]- 357.08587 197.9
[M+Na-2H]- 319.04669 169.2
[M]+ 298.07147 166.5
[M]- 298.07257 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