CID 1887765

676643-89-3

Structural Information

Molecular Formula
C24H17BrN4S
SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=NN=C(N3C4=CC=C(C=C4)Br)C5=CC=NC=C5
InChI
InChI=1S/C24H17BrN4S/c25-20-8-10-21(11-9-20)29-23(18-12-14-26-15-13-18)27-28-24(29)30-16-19-6-3-5-17-4-1-2-7-22(17)19/h1-15H,16H2
InChIKey
YTWYUGYDUBXBHT-UHFFFAOYSA-N
Compound name
4-[4-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.03574 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.04302 195.5
[M+Na]+ 495.02496 209.6
[M-H]- 471.02846 207.2
[M+NH4]+ 490.06956 205.9
[M+K]+ 510.99890 194.4
[M+H-H2O]+ 455.03300 192.7
[M+HCOO]- 517.03394 209.4
[M+CH3COO]- 531.04959 207.1
[M+Na-2H]- 493.01041 200.0
[M]+ 472.03519 217.5
[M]- 472.03629 217.5
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.