CID 5942120

3-(4-chlorophenyl)-5-(cinnamylthio)-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C17H15ClN4S
SMILES
C1=CC=C(C=C1)/C=C/CSC2=NN=C(N2N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN4S/c18-15-10-8-14(9-11-15)16-20-21-17(22(16)19)23-12-4-7-13-5-2-1-3-6-13/h1-11H,12,19H2/b7-4+
InChIKey
PJWNWKCEAVLPQI-QPJJXVBHSA-N
Compound name
3-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0706 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07788 178.3
[M+Na]+ 365.05982 188.7
[M-H]- 341.06332 184.2
[M+NH4]+ 360.10442 190.6
[M+K]+ 381.03376 179.7
[M+H-H2O]+ 325.06786 168.9
[M+HCOO]- 387.06880 190.9
[M+CH3COO]- 401.08445 188.7
[M+Na-2H]- 363.04527 178.4
[M]+ 342.07005 181.2
[M]- 342.07115 181.2
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.