CID 500018

Nsc290504

Structural Information

Molecular Formula
C5H7S2
SMILES
CC1=CC(=[S+]S1)C
InChI
InChI=1S/C5H7S2/c1-4-3-5(2)7-6-4/h3H,1-2H3/q+1
InChIKey
DFTGMMZBIRAWLK-UHFFFAOYSA-N
Compound name
3,5-dimethyldithiol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

130.99892 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.00620 118.5
[M+Na]+ 153.98814 129.2
[M-H]- 129.99164 123.6
[M+NH4]+ 149.03274 143.3
[M+K]+ 169.96208 121.4
[M+H-H2O]+ 113.99618 117.0
[M+HCOO]- 175.99712 133.8
[M+CH3COO]- 190.01277 163.6
[M+Na-2H]- 151.97359 121.9
[M]+ 130.99837 119.7
[M]- 130.99947 119.7
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.