CID 1150599

4-{5-[(2-chlorobenzyl)sulfanyl]-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl}pyridine

Structural Information

Molecular Formula
C21H17ClN4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=CC=C3Cl)C4=CC=NC=C4
InChI
InChI=1S/C21H17ClN4S/c1-15-6-8-18(9-7-15)26-20(16-10-12-23-13-11-16)24-25-21(26)27-14-17-4-2-3-5-19(17)22/h2-13H,14H2,1H3
InChIKey
UPNZDSIREASDRI-UHFFFAOYSA-N
Compound name
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.08624 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09352 191.8
[M+Na]+ 415.07546 211.2
[M+NH4]+ 410.12006 200.5
[M+K]+ 431.04940 200.0
[M-H]- 391.07896 199.5
[M+Na-2H]- 413.06091 204.3
[M]+ 392.08569 197.9
[M]- 392.08679 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.