CID 20442796

4,5-dihydro-2-methyl-3-thiophenethiol

Structural Information

Molecular Formula
C5H8S2
SMILES
CC1=C(CCS1)S
InChI
InChI=1S/C5H8S2/c1-4-5(6)2-3-7-4/h6H,2-3H2,1H3
InChIKey
SHTOTWJJNXTUDB-UHFFFAOYSA-N
Compound name
5-methyl-2,3-dihydrothiophene-4-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

132.00674 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.01402 122.3
[M+Na]+ 154.99596 132.1
[M-H]- 130.99946 126.7
[M+NH4]+ 150.04056 147.2
[M+K]+ 170.96990 129.7
[M+H-H2O]+ 115.00400 118.1
[M+HCOO]- 177.00494 136.3
[M+CH3COO]- 191.02059 170.2
[M+Na-2H]- 152.98141 122.5
[M]+ 132.00619 123.8
[M]- 132.00729 123.8
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