CID 3001211

Chembl298254

Structural Information

Molecular Formula
C16H21N5S2
SMILES
CN1C(=NNC1=S)C2=CC=C(C=C2)NC(=S)NC3CCCCC3
InChI
InChI=1S/C16H21N5S2/c1-21-14(19-20-16(21)23)11-7-9-13(10-8-11)18-15(22)17-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,20,23)(H2,17,18,22)
InChIKey
QELLYCMBHJOARM-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

347.12384 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13112 176.2
[M+Na]+ 370.11306 182.6
[M-H]- 346.11656 180.1
[M+NH4]+ 365.15766 187.0
[M+K]+ 386.08700 174.0
[M+H-H2O]+ 330.12110 168.0
[M+HCOO]- 392.12204 183.8
[M+CH3COO]- 406.13769 184.2
[M+Na-2H]- 368.09851 174.1
[M]+ 347.12329 171.3
[M]- 347.12439 171.3
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.