CID 1983944

618879-91-7

Structural Information

Molecular Formula
C16H14BrN3S2
SMILES
C=CCN1C(=NN=C1SCC2=CC(=CC=C2)Br)C3=CC=CS3
InChI
InChI=1S/C16H14BrN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2
InChIKey
FIUGLMNDSZZNNW-UHFFFAOYSA-N
Compound name
3-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.98126 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.98854 163.8
[M+Na]+ 413.97048 180.7
[M-H]- 389.97398 174.5
[M+NH4]+ 409.01508 181.5
[M+K]+ 429.94442 166.4
[M+H-H2O]+ 373.97852 164.4
[M+HCOO]- 435.97946 177.7
[M+CH3COO]- 449.99511 178.7
[M+Na-2H]- 411.95593 164.5
[M]+ 390.98071 188.4
[M]- 390.98181 188.4
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.