CID 3001226

Chembl47491

Structural Information

Molecular Formula
C20H21N5S2
SMILES
C=CCNC(=S)NC1=CC=C(C=C1)C2=NNC(=S)N2CCC3=CC=CC=C3
InChI
InChI=1S/C20H21N5S2/c1-2-13-21-19(26)22-17-10-8-16(9-11-17)18-23-24-20(27)25(18)14-12-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,24,27)(H2,21,22,26)
InChIKey
NIBWZASBWCADEX-UHFFFAOYSA-N
Compound name
1-[4-[4-(2-phenylethyl)-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

395.12384 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13112 189.6
[M+Na]+ 418.11306 197.6
[M-H]- 394.11656 194.2
[M+NH4]+ 413.15766 198.6
[M+K]+ 434.08700 186.6
[M+H-H2O]+ 378.12110 180.8
[M+HCOO]- 440.12204 200.3
[M+CH3COO]- 454.13769 197.6
[M+Na-2H]- 416.09851 188.4
[M]+ 395.12329 189.2
[M]- 395.12439 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.