CID 2757608

288401-07-0

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
CC1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)C)Cl
InChI
InChI=1S/C9H8ClNO4/c1-4-7(10)3-6(5(2)12)9(13)8(4)11(14)15/h3,13H,1-2H3
InChIKey
UQVHWGGRXQWGGY-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

229.01419 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.021466 142.6
[M+Na]+ 252.003408 152.4
[M-H]- 228.006914 145.9
[M+NH4]+ 247.048013 160.7
[M+K]+ 267.977348 145.2
[M+H-H2O]+ 212.011450 143.4
[M+HCOO]- 274.012391 161.9
[M+CH3COO]- 288.028041 182.2
[M+Na-2H]- 249.988856 147.0
[M]+ 229.01364142 144.7
[M]- 229.01473858 144.7
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