CID 1844022

477735-17-4

Structural Information

Molecular Formula
C24H20ClN3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SC/C=C/C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClN3S/c1-18-9-15-22(16-10-18)28-23(20-11-13-21(25)14-12-20)26-27-24(28)29-17-5-8-19-6-3-2-4-7-19/h2-16H,17H2,1H3/b8-5+
InChIKey
ACPGTZLCPKCZJP-VMPITWQZSA-N
Compound name
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.10666 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.11394 200.9
[M+Na]+ 440.09588 211.3
[M-H]- 416.09938 210.0
[M+NH4]+ 435.14048 210.4
[M+K]+ 456.06982 200.8
[M+H-H2O]+ 400.10392 189.8
[M+HCOO]- 462.10486 212.0
[M+CH3COO]- 476.12051 210.1
[M+Na-2H]- 438.08133 199.0
[M]+ 417.10611 205.5
[M]- 417.10721 205.5
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.