CID 3001210

Chembl48049

Structural Information

Molecular Formula
C13H15N5S2
SMILES
CN1C(=NNC1=S)C2=CC=C(C=C2)NC(=S)NCC=C
InChI
InChI=1S/C13H15N5S2/c1-3-8-14-12(19)15-10-6-4-9(5-7-10)11-16-17-13(20)18(11)2/h3-7H,1,8H2,2H3,(H,17,20)(H2,14,15,19)
InChIKey
HBBAXTANPXSXBF-UHFFFAOYSA-N
Compound name
1-[4-(4-methyl-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

305.07687 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08415 167.0
[M+Na]+ 328.06609 176.3
[M-H]- 304.06959 169.0
[M+NH4]+ 323.11069 179.9
[M+K]+ 344.04003 167.4
[M+H-H2O]+ 288.07413 159.4
[M+HCOO]- 350.07507 178.0
[M+CH3COO]- 364.09072 203.2
[M+Na-2H]- 326.05154 165.7
[M]+ 305.07632 166.4
[M]- 305.07742 166.4
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

No patent data available for this compound.