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]+ 264.03588 154.9
[M+Na]+ 286.01782 163.8
[M-H]- 262.02132 158.1
[M+NH4]+ 281.06242 171.5
[M+K]+ 301.99176 158.9
[M+H-H2O]+ 246.02586 149.0
[M+HCOO]- 308.02680 166.9
[M+CH3COO]- 322.04245 192.2
[M+Na-2H]- 284.00327 157.9
[M]+ 263.02805 158.1
[M]- 263.02915 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.