CID 459028

4-chlorophenyl 2,4-dinitrophenyl sulfide

Structural Information

Molecular Formula
C12H7ClN2O4S
SMILES
C1=CC(=CC=C1SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C12H7ClN2O4S/c13-8-1-4-10(5-2-8)20-12-6-3-9(14(16)17)7-11(12)15(18)19/h1-7H
InChIKey
JJOKSIVIQACHPZ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfanyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.9815 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98878 166.8
[M+Na]+ 332.97072 172.6
[M-H]- 308.97422 173.1
[M+NH4]+ 328.01532 180.0
[M+K]+ 348.94466 159.6
[M+H-H2O]+ 292.97876 168.9
[M+HCOO]- 354.97970 182.9
[M+CH3COO]- 368.99535 191.0
[M+Na-2H]- 330.95617 172.1
[M]+ 309.98095 166.6
[M]- 309.98205 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe