CID 687125

2-nitro-4-methylsulfonyltoluene

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

245
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 140.3
[M+Na]+ 238.01444 149.1
[M-H]- 214.01794 144.9
[M+NH4]+ 233.05904 158.8
[M+K]+ 253.98838 142.6
[M+H-H2O]+ 198.02248 139.4
[M+HCOO]- 260.02342 160.1
[M+CH3COO]- 274.03907 178.1
[M+Na-2H]- 235.99989 146.8
[M]+ 215.02467 141.9
[M]- 215.02577 141.9
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