CID 16075058

2-(benzyldisulfanyl)ethanol

Structural Information

Molecular Formula
C9H12OS2
SMILES
C1=CC=C(C=C1)CSSCCO
InChI
InChI=1S/C9H12OS2/c10-6-7-11-12-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
NOCFMIXCFKBNOI-UHFFFAOYSA-N
Compound name
2-(benzyldisulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

200.03296 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04024 138.3
[M+Na]+ 223.02218 145.6
[M-H]- 199.02568 140.3
[M+NH4]+ 218.06678 157.6
[M+K]+ 238.99612 140.7
[M+H-H2O]+ 183.03022 132.7
[M+HCOO]- 245.03116 150.6
[M+CH3COO]- 259.04681 179.6
[M+Na-2H]- 221.00763 140.4
[M]+ 200.03241 140.7
[M]- 200.03351 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe