CID 735907

3,5-bis(methylsulfonyl)aniline

Structural Information

Molecular Formula
C8H11NO4S2
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)N)S(=O)(=O)C
InChI
InChI=1S/C8H11NO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,9H2,1-2H3
InChIKey
DLJOVNXLPVHDMZ-UHFFFAOYSA-N
Compound name
3,5-bis(methylsulfonyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

249.01295 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.020226 150.7
[M+Na]+ 272.002168 160.0
[M-H]- 248.005674 154.0
[M+NH4]+ 267.046773 167.8
[M+K]+ 287.976108 155.3
[M+H-H2O]+ 232.010210 145.0
[M+HCOO]- 294.011151 163.0
[M+CH3COO]- 308.026801 189.2
[M+Na-2H]- 269.987616 154.0
[M]+ 249.01240142 153.5
[M]- 249.01349858 153.5
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