CID 70063

852-20-0

Structural Information

Molecular Formula
C12H6Cl2N2O6S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)SC2=CC(=CC(=C2O)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C12H6Cl2N2O6S/c13-5-1-7(15(19)20)11(17)9(3-5)23-10-4-6(14)2-8(12(10)18)16(21)22/h1-4,17-18H
InChIKey
ZAOJWJAARUYTMA-UHFFFAOYSA-N
Compound name
4-chloro-2-(5-chloro-2-hydroxy-3-nitrophenyl)sulfanyl-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

332
Patents

375.93237 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.939646 175.6
[M+Na]+ 398.921588 181.5
[M-H]- 374.925094 179.1
[M+NH4]+ 393.966193 185.6
[M+K]+ 414.895528 167.9
[M+H-H2O]+ 358.929630 179.6
[M+HCOO]- 420.930571 184.2
[M+CH3COO]- 434.946221 197.4
[M+Na-2H]- 396.907036 178.8
[M]+ 375.93182142 176.9
[M]- 375.93291858 176.9
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