CID 2034944

618415-18-2

Structural Information

Molecular Formula
C17H14BrF2N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)F)F)C3=CC=CC=N3
InChI
InChI=1S/C17H14BrF2N5OS/c1-2-25-16(13-5-3-4-6-21-13)23-24-17(25)27-9-14(26)22-15-11(18)7-10(19)8-12(15)20/h3-8H,2,9H2,1H3,(H,22,26)
InChIKey
HQASCKZNEOBFKO-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.00705 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.01433 183.9
[M+Na]+ 475.99627 197.5
[M-H]- 451.99977 190.0
[M+NH4]+ 471.04087 194.5
[M+K]+ 491.97021 182.4
[M+H-H2O]+ 436.00431 179.6
[M+HCOO]- 498.00525 196.1
[M+CH3COO]- 512.02090 195.2
[M+Na-2H]- 473.98172 184.5
[M]+ 453.00650 204.6
[M]- 453.00760 204.6
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.