CID 3001213

Chembl295163

Structural Information

Molecular Formula
C14H17N5S2
SMILES
CCN1C(=NNC1=S)C2=CC=C(C=C2)NC(=S)NCC=C
InChI
InChI=1S/C14H17N5S2/c1-3-9-15-13(20)16-11-7-5-10(6-8-11)12-17-18-14(21)19(12)4-2/h3,5-8H,1,4,9H2,2H3,(H,18,21)(H2,15,16,20)
InChIKey
UZTHMMDQONELMT-UHFFFAOYSA-N
Compound name
1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

319.09253 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09981 170.9
[M+Na]+ 342.08175 179.8
[M-H]- 318.08525 172.7
[M+NH4]+ 337.12635 183.2
[M+K]+ 358.05569 170.6
[M+H-H2O]+ 302.08979 163.1
[M+HCOO]- 364.09073 181.6
[M+CH3COO]- 378.10638 206.1
[M+Na-2H]- 340.06720 169.2
[M]+ 319.09198 170.6
[M]- 319.09308 170.6
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

No patent data available for this compound.