CID 1034360

578760-93-7

Structural Information

Molecular Formula
C17H15BrN4S
SMILES
C=CCN1C(=NN=C1SCC2=CC=C(C=C2)Br)C3=CC=CC=N3
InChI
InChI=1S/C17H15BrN4S/c1-2-11-22-16(15-5-3-4-10-19-15)20-21-17(22)23-12-13-6-8-14(18)9-7-13/h2-10H,1,11-12H2
InChIKey
AMCBQZSKBZKFSF-UHFFFAOYSA-N
Compound name
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.02736 170.6
[M+Na]+ 409.00930 184.5
[M-H]- 385.01280 178.7
[M+NH4]+ 404.05390 184.1
[M+K]+ 424.98324 169.9
[M+H-H2O]+ 369.01734 168.6
[M+HCOO]- 431.01828 185.0
[M+CH3COO]- 445.03393 183.6
[M+Na-2H]- 406.99475 173.8
[M]+ 386.01953 192.6
[M]- 386.02063 192.6
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.