CID 3048305

3-vinylthio-1,2,4-triazole

Structural Information

Molecular Formula
C4H5N3S
SMILES
C=CSC1=NC=NN1
InChI
InChI=1S/C4H5N3S/c1-2-8-4-5-3-6-7-4/h2-3H,1H2,(H,5,6,7)
InChIKey
ADHCWFALKRUVAQ-UHFFFAOYSA-N
Compound name
5-ethenylsulfanyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.02042 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.02770 122.3
[M+Na]+ 150.00964 132.6
[M-H]- 126.01314 121.2
[M+NH4]+ 145.05424 142.3
[M+K]+ 165.98358 129.7
[M+H-H2O]+ 110.01768 115.7
[M+HCOO]- 172.01862 139.0
[M+CH3COO]- 186.03427 165.1
[M+Na-2H]- 147.99509 126.2
[M]+ 127.01987 122.4
[M]- 127.02097 122.4
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