CID 3830274

676441-15-9

Structural Information

Molecular Formula
C17H15BrN4S
SMILES
CC(=C)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CC=NC=C3
InChI
InChI=1S/C17H15BrN4S/c1-12(2)11-23-17-21-20-16(13-7-9-19-10-8-13)22(17)15-5-3-14(18)4-6-15/h3-10H,1,11H2,2H3
InChIKey
XWXYQAHCOIYBGO-UHFFFAOYSA-N
Compound name
4-[4-(4-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.02008 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.02736 170.8
[M+Na]+ 409.00930 184.3
[M-H]- 385.01280 179.1
[M+NH4]+ 404.05390 184.2
[M+K]+ 424.98324 170.2
[M+H-H2O]+ 369.01734 169.0
[M+HCOO]- 431.01828 184.2
[M+CH3COO]- 445.03393 183.7
[M+Na-2H]- 406.99475 173.1
[M]+ 386.01953 192.3
[M]- 386.02063 192.3
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.