CID 2033867

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

Structural Information

Molecular Formula
C17H14Cl2N4S
SMILES
C1=CC=C(C=C1)/C=C/CSC2=NN=C(N2N)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H14Cl2N4S/c18-13-8-9-14(15(19)11-13)16-21-22-17(23(16)20)24-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10,20H2/b7-4+
InChIKey
AWDVUPRBJALKDR-QPJJXVBHSA-N
Compound name
3-(2,4-dichlorophenyl)-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

376.03162 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03890 184.8
[M+Na]+ 399.02084 196.0
[M-H]- 375.02434 190.2
[M+NH4]+ 394.06544 196.4
[M+K]+ 414.99478 186.4
[M+H-H2O]+ 359.02888 175.8
[M+HCOO]- 421.02982 192.1
[M+CH3COO]- 435.04547 194.5
[M+Na-2H]- 397.00629 183.3
[M]+ 376.03107 189.1
[M]- 376.03217 189.1
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.