CID 79148

1,4-butanedithiol

Structural Information

Molecular Formula
C4H10S2
SMILES
C(CCS)CS
InChI
InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKey
SMTOKHQOVJRXLK-UHFFFAOYSA-N
Compound name
butane-1,4-dithiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

10830
Patents

122.02239 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.02967 119.7
[M+Na]+ 145.01161 127.7
[M-H]- 121.01511 120.3
[M+NH4]+ 140.05621 142.8
[M+K]+ 160.98555 125.6
[M+H-H2O]+ 105.01965 115.1
[M+HCOO]- 167.02059 132.5
[M+CH3COO]- 181.03624 170.6
[M+Na-2H]- 142.99706 121.3
[M]+ 122.02184 122.8
[M]- 122.02294 122.8
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