CID 2043569

618413-40-4

Structural Information

Molecular Formula
C15H14BrN3OS
SMILES
CCN1C(=NN=C1SCC2=CC=C(C=C2)Br)C3=CC=CO3
InChI
InChI=1S/C15H14BrN3OS/c1-2-19-14(13-4-3-9-20-13)17-18-15(19)21-10-11-5-7-12(16)8-6-11/h3-9H,2,10H2,1H3
InChIKey
HQJKDADXGCTUEV-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0041 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.01138 166.0
[M+Na]+ 385.99332 181.7
[M-H]- 361.99682 177.2
[M+NH4]+ 381.03792 182.7
[M+K]+ 401.96726 170.5
[M+H-H2O]+ 346.00136 165.7
[M+HCOO]- 408.00230 183.8
[M+CH3COO]- 422.01795 181.2
[M+Na-2H]- 383.97877 168.5
[M]+ 363.00355 191.6
[M]- 363.00465 191.6
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.