CID 41569

2,5-dimethylfuran-3-thiol

Structural Information

Molecular Formula
C6H8OS
SMILES
CC1=CC(=C(O1)C)S
InChI
InChI=1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,1-2H3
InChIKey
DBBHCZMXKBCICL-UHFFFAOYSA-N
Compound name
2,5-dimethylfuran-3-thiol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

946
Patents

128.02959 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.036866 120.9
[M+Na]+ 151.018808 132.0
[M-H]- 127.022314 126.7
[M+NH4]+ 146.063413 145.1
[M+K]+ 166.992748 131.8
[M+H-H2O]+ 111.026850 117.1
[M+HCOO]- 173.027791 141.4
[M+CH3COO]- 187.043441 170.5
[M+Na-2H]- 149.004256 124.6
[M]+ 128.02904142 125.6
[M]- 128.03013858 125.6
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