CID 1386170

3-(5-(benzylthio)-4-(4-bromophenyl)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C20H15BrN4S
SMILES
C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C20H15BrN4S/c21-17-8-10-18(11-9-17)25-19(16-7-4-12-22-13-16)23-24-20(25)26-14-15-5-2-1-3-6-15/h1-13H,14H2
InChIKey
AGQVHGPXLGPHHG-UHFFFAOYSA-N
Compound name
3-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.02008 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.02736 180.0
[M+Na]+ 445.00930 193.3
[M-H]- 421.01280 190.8
[M+NH4]+ 440.05390 191.5
[M+K]+ 460.98324 178.8
[M+H-H2O]+ 405.01734 177.5
[M+HCOO]- 467.01828 194.4
[M+CH3COO]- 481.03393 192.4
[M+Na-2H]- 442.99475 183.8
[M]+ 422.01953 200.8
[M]- 422.02063 200.8
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.