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

413
Patents

116.00443 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.011706 116.9
[M+Na]+ 138.993648 128.3
[M-H]- 114.997154 118.4
[M+NH4]+ 134.038253 137.7
[M+K]+ 154.967588 127.0
[M+H-H2O]+ 99.001690 111.6
[M+HCOO]- 161.002631 134.5
[M+CH3COO]- 175.018281 162.2
[M+Na-2H]- 136.979096 121.5
[M]+ 116.00388142 118.4
[M]- 116.00497858 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