CID 3099489

1,2,4-oxadiazole-3-carbothioamide

Structural Information

Molecular Formula
C3H3N3OS
SMILES
C1=NC(=NO1)C(=S)N
InChI
InChI=1S/C3H3N3OS/c4-2(8)3-5-1-7-6-3/h1H,(H2,4,8)
InChIKey
XSQHJTHMNXYPPY-UHFFFAOYSA-N
Compound name
1,2,4-oxadiazole-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

128.99968 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.00696 121.3
[M+Na]+ 151.98890 131.0
[M-H]- 127.99240 123.3
[M+NH4]+ 147.03350 141.2
[M+K]+ 167.96284 130.5
[M+H-H2O]+ 111.99694 114.9
[M+HCOO]- 173.99788 139.7
[M+CH3COO]- 188.01353 168.6
[M+Na-2H]- 149.97435 125.5
[M]+ 128.99913 121.8
[M]- 129.00023 121.8
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