CID 276618

53291-36-4

Structural Information

Molecular Formula
C8H9NO4S2
SMILES
CS(=O)(=O)SCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO4S2/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3
InChIKey
PEKXTZZFJZJGMP-UHFFFAOYSA-N
Compound name
1-(methylsulfonylsulfanylmethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.9973 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.00458 148.7
[M+Na]+ 269.98652 155.8
[M-H]- 245.99002 152.2
[M+NH4]+ 265.03112 165.3
[M+K]+ 285.96046 147.5
[M+H-H2O]+ 229.99456 146.8
[M+HCOO]- 291.99550 162.5
[M+CH3COO]- 306.01115 181.9
[M+Na-2H]- 267.97197 153.7
[M]+ 246.99675 149.8
[M]- 246.99785 149.8
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