CID 3586288

4-methyl-1,3-oxazole-2-thiol

Structural Information

Molecular Formula
C4H5NOS
SMILES
CC1=COC(=S)N1
InChI
InChI=1S/C4H5NOS/c1-3-2-6-4(7)5-3/h2H,1H3,(H,5,7)
InChIKey
QBOFLCYFXQBLPQ-UHFFFAOYSA-N
Compound name
4-methyl-3H-1,3-oxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

115.009186 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.016462 117.0
[M+Na]+ 137.998404 128.0
[M-H]- 114.001910 119.8
[M+NH4]+ 133.043009 139.3
[M+K]+ 153.972344 126.6
[M+H-H2O]+ 98.006446 112.5
[M+HCOO]- 160.007387 135.6
[M+CH3COO]- 174.023037 162.4
[M+Na-2H]- 135.983852 121.5
[M]+ 115.00863742 118.4
[M]- 115.00973458 118.4
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