CID 2874446

4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid

Structural Information

Molecular Formula
C11H10ClNO5
SMILES
CC(CC(=O)O)C(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H10ClNO5/c1-6(4-10(14)15)11(16)7-2-3-8(12)9(5-7)13(17)18/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKey
ZDGKTISONWFCDF-UHFFFAOYSA-N
Compound name
4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

29
Patents

271.02475 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.03203 153.6
[M+Na]+ 294.01397 160.3
[M-H]- 270.01747 156.0
[M+NH4]+ 289.05857 169.0
[M+K]+ 309.98791 153.5
[M+H-H2O]+ 254.02201 153.6
[M+HCOO]- 316.02295 170.8
[M+CH3COO]- 330.03860 188.5
[M+Na-2H]- 291.99942 156.1
[M]+ 271.02420 155.1
[M]- 271.02530 155.1
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