CID 210359

21224-59-9

Structural Information

Molecular Formula
C14H23NO3S2
SMILES
CC1=CC(=C(C=C1)C)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H23NO3S2/c1-12-6-7-13(2)14(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
PVKPYRBMWORZPU-UHFFFAOYSA-N
Compound name
1,4-dimethyl-2-[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 171.0
[M+Na]+ 340.10116 176.8
[M-H]- 316.10466 172.2
[M+NH4]+ 335.14576 185.2
[M+K]+ 356.07510 170.5
[M+H-H2O]+ 300.10920 164.1
[M+HCOO]- 362.11014 181.6
[M+CH3COO]- 376.12579 204.1
[M+Na-2H]- 338.08661 171.3
[M]+ 317.11139 175.7
[M]- 317.11249 175.7
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