CID 6428546

1,1-propanedithiol

Structural Information

Molecular Formula
C3H8S2
SMILES
CCC(S)S
InChI
InChI=1S/C3H8S2/c1-2-3(4)5/h3-5H,2H2,1H3
InChIKey
NCNISYUOWMIOPI-UHFFFAOYSA-N
Compound name
propane-1,1-dithiol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

6327
Patents

108.006744 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.01402 115.8
[M+Na]+ 130.99596 123.9
[M-H]- 106.99947 116.7
[M+NH4]+ 126.04057 139.4
[M+K]+ 146.96990 122.4
[M+H-H2O]+ 91.004004 111.4
[M+HCOO]- 153.00494 127.8
[M+CH3COO]- 167.02060 168.4
[M+Na-2H]- 128.98141 116.9
[M]+ 108.00620 118.0
[M]- 108.00729 118.0
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.