CID 3001221

Chembl295923

Structural Information

Molecular Formula
C17H17N5S2
SMILES
CCNC(=S)NC1=CC=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C17H17N5S2/c1-2-18-16(23)19-13-10-8-12(9-11-13)15-20-21-17(24)22(15)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,21,24)(H2,18,19,23)
InChIKey
ZXKYQCNWJZFCQO-UHFFFAOYSA-N
Compound name
1-ethyl-3-[4-(4-phenyl-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

355.09253 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09981 178.0
[M+Na]+ 378.08175 187.1
[M-H]- 354.08525 183.1
[M+NH4]+ 373.12635 188.7
[M+K]+ 394.05569 177.3
[M+H-H2O]+ 338.08979 169.7
[M+HCOO]- 400.09073 189.4
[M+CH3COO]- 414.10638 187.2
[M+Na-2H]- 376.06720 178.0
[M]+ 355.09198 177.3
[M]- 355.09308 177.3
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.