CID 4637713

538337-47-2

Structural Information

Molecular Formula
C20H18BrN3OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Br)CSC3=CC=CC=C3
InChI
InChI=1S/C20H18BrN3OS2/c1-2-12-24-19(14-26-17-6-4-3-5-7-17)22-23-20(24)27-13-18(25)15-8-10-16(21)11-9-15/h2-11H,1,12-14H2
InChIKey
DEOWZGMQJQJQQX-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.00748 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.01476 179.4
[M+Na]+ 481.99670 192.4
[M-H]- 458.00020 188.3
[M+NH4]+ 477.04130 191.8
[M+K]+ 497.97064 176.9
[M+H-H2O]+ 442.00474 178.5
[M+HCOO]- 504.00568 188.9
[M+CH3COO]- 518.02133 191.4
[M+Na-2H]- 479.98215 179.8
[M]+ 459.00693 202.7
[M]- 459.00803 202.7
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.