CID 210313

Brn 3049317

Structural Information

Molecular Formula
C7H17NO4S2
SMILES
COCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C7H17NO4S2/c1-12-6-3-2-4-8-5-7-13-14(9,10)11/h8H,2-7H2,1H3,(H,9,10,11)
InChIKey
NCYUFRZUYNDRSP-UHFFFAOYSA-N
Compound name
1-methoxy-4-(2-sulfosulfanylethylamino)butane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.0599 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06718 153.8
[M+Na]+ 266.04912 159.5
[M+NH4]+ 261.09372 159.4
[M+K]+ 282.02306 152.4
[M-H]- 242.05262 151.1
[M+Na-2H]- 264.03457 153.5
[M]+ 243.05935 154.3
[M]- 243.06045 154.3
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.