CID 2063958

4-(prop-2-en-1-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C5H7N3S
SMILES
C=CCN1C=NNC1=S
InChI
InChI=1S/C5H7N3S/c1-2-3-8-4-6-7-5(8)9/h2,4H,1,3H2,(H,7,9)
InChIKey
YOJMCUNJVJCMGP-UHFFFAOYSA-N
Compound name
4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

13
Patents

141.03607 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.04335 126.4
[M+Na]+ 164.02529 137.4
[M-H]- 140.02879 125.5
[M+NH4]+ 159.06989 146.2
[M+K]+ 179.99923 133.5
[M+H-H2O]+ 124.03333 120.0
[M+HCOO]- 186.03427 142.8
[M+CH3COO]- 200.04992 168.3
[M+Na-2H]- 162.01074 129.0
[M]+ 141.03552 126.5
[M]- 141.03662 126.5
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