CID 7783984

7271-45-6

Structural Information

Molecular Formula
C4H7N3S
SMILES
CCC1=NC(=S)NN1
InChI
InChI=1S/C4H7N3S/c1-2-3-5-4(8)7-6-3/h2H2,1H3,(H2,5,6,7,8)
InChIKey
QKCNMYZGZIKYHA-UHFFFAOYSA-N
Compound name
5-ethyl-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

58
Patents

129.03607 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.043346 123.5
[M+Na]+ 152.025288 134.2
[M-H]- 128.028794 121.3
[M+NH4]+ 147.069893 143.1
[M+K]+ 167.999228 130.2
[M+H-H2O]+ 112.033330 117.5
[M+HCOO]- 174.034271 138.5
[M+CH3COO]- 188.049921 163.6
[M+Na-2H]- 150.010736 126.1
[M]+ 129.03552142 122.1
[M]- 129.03661858 122.1
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