CID 1386679

477329-76-3

Structural Information

Molecular Formula
C21H14BrFN4OS
SMILES
C1=CC(=CC=C1C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)F
InChI
InChI=1S/C21H14BrFN4OS/c22-16-3-7-18(8-4-16)27-20(15-9-11-24-12-10-15)25-26-21(27)29-13-19(28)14-1-5-17(23)6-2-14/h1-12H,13H2
InChIKey
BEJAEMQYNHMUGD-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.00558 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.01286 192.4
[M+Na]+ 490.99480 198.8
[M+NH4]+ 486.03940 195.5
[M+K]+ 506.96874 196.5
[M-H]- 466.99830 195.5
[M+Na-2H]- 488.98025 199.2
[M]+ 468.00503 193.5
[M]- 468.00613 193.5
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.