CID 1843866

4-[4-(4-chlorophenyl)-5-{[(2e)-3-phenylprop-2-en-1-yl]sulfanyl}-4h-1,2,4-triazol-3-yl]pyridine

Structural Information

Molecular Formula
C22H17ClN4S
SMILES
C1=CC=C(C=C1)/C=C/CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C22H17ClN4S/c23-19-8-10-20(11-9-19)27-21(18-12-14-24-15-13-18)25-26-22(27)28-16-4-7-17-5-2-1-3-6-17/h1-15H,16H2/b7-4+
InChIKey
DNCKPJUYXZZDLL-QPJJXVBHSA-N
Compound name
4-[4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.08624 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09352 195.0
[M+Na]+ 427.07546 205.4
[M-H]- 403.07896 202.6
[M+NH4]+ 422.12006 203.3
[M+K]+ 443.04940 195.1
[M+H-H2O]+ 387.08350 183.2
[M+HCOO]- 449.08444 205.4
[M+CH3COO]- 463.10009 204.0
[M+Na-2H]- 425.06091 194.8
[M]+ 404.08569 198.8
[M]- 404.08679 198.8
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.