CID 21850479

3-methyl-1,2,4-oxadiazole-5-thiol

Structural Information

Molecular Formula
C3H4N2OS
SMILES
CC1=NC(=S)ON1
InChI
InChI=1S/C3H4N2OS/c1-2-4-3(7)6-5-2/h1H3,(H,4,5,7)
InChIKey
XCUUXCDIVKRONM-UHFFFAOYSA-N
Compound name
3-methyl-2H-1,2,4-oxadiazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

401
Patents

116.00443 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.01171 116.9
[M+Na]+ 138.99365 128.3
[M-H]- 114.99715 118.4
[M+NH4]+ 134.03825 137.7
[M+K]+ 154.96759 127.0
[M+H-H2O]+ 99.001690 111.6
[M+HCOO]- 161.00263 134.5
[M+CH3COO]- 175.01828 162.2
[M+Na-2H]- 136.97910 121.5
[M]+ 116.00388 118.4
[M]- 116.00498 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

No literature data available for this compound.

Patent stripe

patents stripe