CID 210358

Wr 3340

Structural Information

Molecular Formula
C14H23NO3S2
SMILES
CC1=CC(=C(C=C1)CCCCNCCSS(=O)(=O)O)C
InChI
InChI=1S/C14H23NO3S2/c1-12-6-7-14(13(2)11-12)5-3-4-8-15-9-10-19-20(16,17)18/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,16,17,18)
InChIKey
HYYASGGZNYLTNO-UHFFFAOYSA-N
Compound name
2,4-dimethyl-1-[4-(2-sulfosulfanylethylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.11194 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11922 173.4
[M+Na]+ 340.10116 181.9
[M+NH4]+ 335.14576 179.7
[M+K]+ 356.07510 172.6
[M-H]- 316.10466 173.9
[M+Na-2H]- 338.08661 176.1
[M]+ 317.11139 175.5
[M]- 317.11249 175.5
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

No patent data available for this compound.