CID 2828238

34797-69-8

Structural Information

Molecular Formula
C10H9ClN2O4
SMILES
CC(=O)CC(=O)NC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C10H9ClN2O4/c1-6(14)4-10(15)12-8-3-2-7(11)5-9(8)13(16)17/h2-3,5H,4H2,1H3,(H,12,15)
InChIKey
KLMIREBDPKVUQJ-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-nitrophenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

256.0251 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.03238 151.7
[M+Na]+ 279.01432 158.8
[M-H]- 255.01782 155.5
[M+NH4]+ 274.05892 168.3
[M+K]+ 294.98826 152.0
[M+H-H2O]+ 239.02236 151.2
[M+HCOO]- 301.02330 172.4
[M+CH3COO]- 315.03895 189.4
[M+Na-2H]- 276.99977 156.4
[M]+ 256.02455 153.0
[M]- 256.02565 153.0
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

patents stripe