CID 2060929

618880-33-4

Structural Information

Molecular Formula
C18H14BrF2N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)F)F)C3=CC=CC=N3
InChI
InChI=1S/C18H14BrF2N5OS/c1-2-7-26-17(14-5-3-4-6-22-14)24-25-18(26)28-10-15(27)23-16-12(19)8-11(20)9-13(16)21/h2-6,8-9H,1,7,10H2,(H,23,27)
InChIKey
PLSCIEWXYUUSIX-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[(4-prop-2-enyl-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

465.00705 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.01433 187.4
[M+Na]+ 487.99627 200.8
[M-H]- 463.99977 193.3
[M+NH4]+ 483.04087 197.4
[M+K]+ 503.97021 184.9
[M+H-H2O]+ 448.00431 182.9
[M+HCOO]- 510.00525 199.4
[M+CH3COO]- 524.02090 198.3
[M+Na-2H]- 485.98172 187.5
[M]+ 465.00650 207.7
[M]- 465.00760 207.7
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.