CID 3472091

763139-03-3

Structural Information

Molecular Formula
C25H18BrN3S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H18BrN3S/c26-21-13-15-22(16-14-21)29-24(19-8-2-1-3-9-19)27-28-25(29)30-17-20-11-6-10-18-7-4-5-12-23(18)20/h1-16H,17H2
InChIKey
LDFZFBJHBUZOEV-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.04047 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.04775 197.9
[M+Na]+ 494.02969 211.5
[M-H]- 470.03319 210.6
[M+NH4]+ 489.07429 209.6
[M+K]+ 510.00363 196.5
[M+H-H2O]+ 454.03773 195.3
[M+HCOO]- 516.03867 212.7
[M+CH3COO]- 530.05432 209.7
[M+Na-2H]- 492.01514 201.7
[M]+ 471.03992 219.8
[M]- 471.04102 219.8
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.