CID 71718

Nitroclofene

Structural Information

Molecular Formula
C13H8Cl2N2O6
SMILES
C1=C(C=C(C(=C1CC2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O)O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H8Cl2N2O6/c14-8-2-6(13(19)11(4-8)17(22)23)1-7-3-9(16(20)21)5-10(15)12(7)18/h2-5,18-19H,1H2
InChIKey
DIRNVHCNISKNQF-UHFFFAOYSA-N
Compound name
2-chloro-6-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

67
Patents

357.97595 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.983226 176.2
[M+Na]+ 380.965168 183.0
[M-H]- 356.968674 179.6
[M+NH4]+ 376.009773 186.8
[M+K]+ 396.939108 170.2
[M+H-H2O]+ 340.973210 180.1
[M+HCOO]- 402.974151 189.7
[M+CH3COO]- 416.989801 196.7
[M+Na-2H]- 378.950616 180.4
[M]+ 357.97540142 177.1
[M]- 357.97649858 177.1
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