CID 3001214

Chembl297364

Structural Information

Molecular Formula
C17H23N5S2
SMILES
CCN1C(=NNC1=S)C2=CC=C(C=C2)NC(=S)NC3CCCCC3
InChI
InChI=1S/C17H23N5S2/c1-2-22-15(20-21-17(22)24)12-8-10-14(11-9-12)19-16(23)18-13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,21,24)(H2,18,19,23)
InChIKey
KUFXXIRSCBHYJS-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[4-(4-ethyl-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

361.1395 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14678 179.9
[M+Na]+ 384.12872 185.9
[M-H]- 360.13222 183.7
[M+NH4]+ 379.17332 190.2
[M+K]+ 400.10266 177.1
[M+H-H2O]+ 344.13676 171.6
[M+HCOO]- 406.13770 187.2
[M+CH3COO]- 420.15335 187.6
[M+Na-2H]- 382.11417 177.4
[M]+ 361.13895 175.3
[M]- 361.14005 175.3
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.