CID 96456

2,6-dimethylpyran-4-thione

Structural Information

Molecular Formula
C7H8OS
SMILES
CC1=CC(=S)C=C(O1)C
InChI
InChI=1S/C7H8OS/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3
InChIKey
RZGQBLWMLLDDKL-UHFFFAOYSA-N
Compound name
2,6-dimethylpyran-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

140.02959 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.03687 121.8
[M+Na]+ 163.01881 132.7
[M-H]- 139.02231 127.6
[M+NH4]+ 158.06341 143.6
[M+K]+ 178.99275 131.3
[M+H-H2O]+ 123.02685 117.2
[M+HCOO]- 185.02779 141.5
[M+CH3COO]- 199.04344 172.6
[M+Na-2H]- 161.00426 127.4
[M]+ 140.02904 125.3
[M]- 140.03014 125.3
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