CID 28309108

3,5-bis(methylsulfonyl)benzylamine hydrochloride

Structural Information

Molecular Formula
C9H13NO4S2
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)CN)S(=O)(=O)C
InChI
InChI=1S/C9H13NO4S2/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14/h3-5H,6,10H2,1-2H3
InChIKey
WMMJZQNVEAKWKR-UHFFFAOYSA-N
Compound name
[3,5-bis(methylsulfonyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0286 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.035876 154.9
[M+Na]+ 286.017818 163.8
[M-H]- 262.021324 158.1
[M+NH4]+ 281.062423 171.5
[M+K]+ 301.991758 158.9
[M+H-H2O]+ 246.025860 149.0
[M+HCOO]- 308.026801 166.9
[M+CH3COO]- 322.042451 192.2
[M+Na-2H]- 284.003266 157.9
[M]+ 263.02805142 158.1
[M]- 263.02914858 158.1
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

No patent data available for this compound.