CID 210377

Wr 3121

Structural Information

Molecular Formula
C13H21NO4S2
SMILES
CC1=CC=C(C=C1)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H21NO4S2/c1-12-4-6-13(7-5-12)18-10-3-2-8-14-9-11-19-20(15,16)17/h4-7,14H,2-3,8-11H2,1H3,(H,15,16,17)
InChIKey
ZLMDYHRLVXTSIW-UHFFFAOYSA-N
Compound name
1-methyl-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0912 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09848 170.5
[M+Na]+ 342.08042 175.6
[M-H]- 318.08392 171.4
[M+NH4]+ 337.12502 184.2
[M+K]+ 358.05436 170.0
[M+H-H2O]+ 302.08846 163.4
[M+HCOO]- 364.08940 181.7
[M+CH3COO]- 378.10505 202.0
[M+Na-2H]- 340.06587 172.1
[M]+ 319.09065 175.8
[M]- 319.09175 175.8
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