CID 30752

Brn 3081503

Structural Information

Molecular Formula
C4H11NO3S2
SMILES
C(CCSS(=O)(=O)O)CN
InChI
InChI=1S/C4H11NO3S2/c5-3-1-2-4-9-10(6,7)8/h1-5H2,(H,6,7,8)
InChIKey
WMKNOQCAEUTEEI-UHFFFAOYSA-N
Compound name
1-amino-4-sulfosulfanylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

185.01804 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.02532 136.1
[M+Na]+ 208.00726 142.8
[M-H]- 184.01076 134.0
[M+NH4]+ 203.05186 154.7
[M+K]+ 223.98120 138.8
[M+H-H2O]+ 168.01530 130.8
[M+HCOO]- 230.01624 147.1
[M+CH3COO]- 244.03189 176.2
[M+Na-2H]- 205.99271 137.7
[M]+ 185.01749 137.6
[M]- 185.01859 137.6
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