CID 1848080

477329-65-0

Structural Information

Molecular Formula
C20H14Br2N4S
SMILES
C1=CC(=CC=C1CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)Br
InChI
InChI=1S/C20H14Br2N4S/c21-16-3-1-14(2-4-16)13-27-20-25-24-19(15-9-11-23-12-10-15)26(20)18-7-5-17(22)6-8-18/h1-12H,13H2
InChIKey
RWFWOSQOFGDAOS-UHFFFAOYSA-N
Compound name
4-[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.9306 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.93788 167.8
[M+Na]+ 522.91982 180.0
[M-H]- 498.92332 178.6
[M+NH4]+ 517.96442 178.9
[M+K]+ 538.89376 163.9
[M+H-H2O]+ 482.92786 175.8
[M+HCOO]- 544.92880 178.8
[M+CH3COO]- 558.94445 180.2
[M+Na-2H]- 520.90527 172.4
[M]+ 499.93005 204.1
[M]- 499.93115 204.1
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.