CID 13363184

Tetrahydro-3-methylthiophene 1-oxide hydrate

Structural Information

Molecular Formula
C5H10OS
SMILES
CC1CCS(=O)C1
InChI
InChI=1S/C5H10OS/c1-5-2-3-7(6)4-5/h5H,2-4H2,1H3
InChIKey
GFDQTQWMQFSCRF-UHFFFAOYSA-N
Compound name
3-methylthiolane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

135
Patents

118.045235 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.05251 121.5
[M+Na]+ 141.03445 130.1
[M-H]- 117.03796 125.6
[M+NH4]+ 136.07906 146.6
[M+K]+ 157.00839 129.1
[M+H-H2O]+ 101.04250 117.3
[M+HCOO]- 163.04344 140.3
[M+CH3COO]- 177.05909 166.4
[M+Na-2H]- 139.01990 123.3
[M]+ 118.04469 121.3
[M]- 118.04578 121.3
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