CID 474211

3-phenoxypropane-1,2-dithiol

Structural Information

Molecular Formula
C9H12OS2
SMILES
C1=CC=C(C=C1)OCC(CS)S
InChI
InChI=1S/C9H12OS2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2
InChIKey
GKXCMKVXKYYBNG-UHFFFAOYSA-N
Compound name
3-phenoxypropane-1,2-dithiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

200.03296 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04024 139.0
[M+Na]+ 223.02218 146.3
[M-H]- 199.02568 142.4
[M+NH4]+ 218.06678 158.8
[M+K]+ 238.99612 142.9
[M+H-H2O]+ 183.03022 133.1
[M+HCOO]- 245.03116 151.6
[M+CH3COO]- 259.04681 183.0
[M+Na-2H]- 221.00763 140.4
[M]+ 200.03241 142.6
[M]- 200.03351 142.6
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

No patent data available for this compound.