CID 5284586

Niclofolan

Structural Information

Molecular Formula
C12H6Cl2N2O6
SMILES
C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H
InChIKey
XULACPAEUUWKFX-UHFFFAOYSA-N
Compound name
4-chloro-2-(5-chloro-2-hydroxy-3-nitrophenyl)-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

1502
Patents

343.9603 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.967576 171.4
[M+Na]+ 366.949518 178.6
[M-H]- 342.953024 175.0
[M+NH4]+ 361.994123 182.5
[M+K]+ 382.923458 166.0
[M+H-H2O]+ 326.957560 175.5
[M+HCOO]- 388.958501 185.2
[M+CH3COO]- 402.974151 193.9
[M+Na-2H]- 364.934966 176.1
[M]+ 343.95975142 172.0
[M]- 343.96084858 172.0
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