CID 365395

Nsc633008

Structural Information

Molecular Formula
C12H6Cl2N2O4S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])SC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H6Cl2N2O4S/c13-7-1-3-11(9(5-7)15(17)18)21-12-4-2-8(14)6-10(12)16(19)20/h1-6H
InChIKey
NZMXSYDYEJRUQX-UHFFFAOYSA-N
Compound name
4-chloro-1-(4-chloro-2-nitrophenyl)sulfanyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

343.94254 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.94982 173.7
[M+Na]+ 366.93176 179.7
[M-H]- 342.93526 179.2
[M+NH4]+ 361.97636 186.0
[M+K]+ 382.90570 166.4
[M+H-H2O]+ 326.93980 176.9
[M+HCOO]- 388.94074 184.6
[M+CH3COO]- 402.95639 196.5
[M+Na-2H]- 364.91721 177.3
[M]+ 343.94199 175.0
[M]- 343.94309 175.0
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