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

17
Patents

249.01295 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02023 150.7
[M+Na]+ 272.00217 160.0
[M-H]- 248.00567 154.0
[M+NH4]+ 267.04677 167.8
[M+K]+ 287.97611 155.3
[M+H-H2O]+ 232.01021 145.0
[M+HCOO]- 294.01115 163.0
[M+CH3COO]- 308.02680 189.2
[M+Na-2H]- 269.98762 154.0
[M]+ 249.01240 153.5
[M]- 249.01350 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