CID 210304

21220-74-6

Structural Information

Molecular Formula
C14H23NO4S3
SMILES
CC1=C(C=CC(=C1)OCCCCNCCSS(=O)(=O)O)SC
InChI
InChI=1S/C14H23NO4S3/c1-12-11-13(5-6-14(12)20-2)19-9-4-3-7-15-8-10-21-22(16,17)18/h5-6,11,15H,3-4,7-10H2,1-2H3,(H,16,17,18)
InChIKey
LKVMDELNCVRXEO-UHFFFAOYSA-N
Compound name
2-methyl-1-methylsulfanyl-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.07892 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08620 179.7
[M+Na]+ 388.06814 184.3
[M-H]- 364.07164 179.4
[M+NH4]+ 383.11274 191.2
[M+K]+ 404.04208 176.2
[M+H-H2O]+ 348.07618 172.2
[M+HCOO]- 410.07712 184.3
[M+CH3COO]- 424.09277 211.0
[M+Na-2H]- 386.05359 179.8
[M]+ 365.07837 184.4
[M]- 365.07947 184.4
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.