CID 1991452

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

Structural Information

Molecular Formula
C3H4N2OS
SMILES
CC1=NNC(=S)O1
InChI
InChI=1S/C3H4N2OS/c1-2-4-5-3(7)6-2/h1H3,(H,5,7)
InChIKey
ZVGKPQCCKGLQPB-UHFFFAOYSA-N
Compound name
5-methyl-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

509
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

literature stripe

Patent stripe

patents stripe