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 191.5
[M+Na]+ 415.07546 202.8
[M-H]- 391.07896 199.6
[M+NH4]+ 410.12006 200.6
[M+K]+ 431.04940 193.2
[M+H-H2O]+ 375.08350 180.1
[M+HCOO]- 437.08444 202.0
[M+CH3COO]- 451.10009 201.2
[M+Na-2H]- 413.06091 191.1
[M]+ 392.08569 196.2
[M]- 392.08679 196.2
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.