CID 687125

1671-49-4

Structural Information

Molecular Formula
C8H9NO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
InChIKey
OXBDLEXAVKAJFD-UHFFFAOYSA-N
Compound name
1-methyl-4-methylsulfonyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

215.02522 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 140.6
[M+Na]+ 238.01444 153.1
[M+NH4]+ 233.05904 148.1
[M+K]+ 253.98838 149.3
[M-H]- 214.01794 142.5
[M+Na-2H]- 235.99989 145.9
[M]+ 215.02467 143.2
[M]- 215.02577 143.2
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