CID 1187856

477330-58-8

Structural Information

Molecular Formula
C21H14BrFN4OS
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H14BrFN4OS/c22-16-5-9-18(10-6-16)27-20(15-2-1-11-24-12-15)25-26-21(27)29-13-19(28)14-3-7-17(23)8-4-14/h1-12H,13H2
InChIKey
SFWDDURZMTXHDK-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-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 190.5
[M+Na]+ 490.99480 203.5
[M-H]- 466.99830 200.3
[M+NH4]+ 486.03940 200.1
[M+K]+ 506.96874 188.9
[M+H-H2O]+ 451.00284 187.0
[M+HCOO]- 513.00378 202.9
[M+CH3COO]- 527.01943 201.8
[M+Na-2H]- 488.98025 191.8
[M]+ 468.00503 211.2
[M]- 468.00613 211.2
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.