CID 485598

Schembl7113458

Structural Information

Molecular Formula
C7H7NO4S2
SMILES
CS(=O)(=O)SC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO4S2/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
ILWPDZKYSYUQBW-UHFFFAOYSA-N
Compound name
1-methylsulfonylsulfanyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

232.98164 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.98892 144.2
[M+Na]+ 255.97086 151.8
[M-H]- 231.97436 147.9
[M+NH4]+ 251.01546 161.4
[M+K]+ 271.94480 143.7
[M+H-H2O]+ 215.97890 142.6
[M+HCOO]- 277.97984 158.3
[M+CH3COO]- 291.99549 178.9
[M+Na-2H]- 253.95631 149.7
[M]+ 232.98109 145.0
[M]- 232.98219 145.0
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