CID 688237

5'-chloro-2'-hydroxy-3'-nitroacetophenone

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
CC(=O)C1=C(C(=CC(=C1)Cl)[N+](=O)[O-])O
InChI
InChI=1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
InChIKey
IUNBIQBAYUBIFD-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-hydroxy-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

214.99854 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.005816 138.6
[M+Na]+ 237.987758 147.9
[M-H]- 213.991264 141.7
[M+NH4]+ 233.032363 156.9
[M+K]+ 253.961698 140.8
[M+H-H2O]+ 197.995800 139.3
[M+HCOO]- 259.996741 158.3
[M+CH3COO]- 274.012391 177.9
[M+Na-2H]- 235.973206 144.1
[M]+ 214.99799142 139.9
[M]- 214.99908858 139.9
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