CID 1989865

577964-46-6

Structural Information

Molecular Formula
C17H14F2N4O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)F)F)C3=CC=CO3
InChI
InChI=1S/C17H14F2N4O2S/c1-2-7-23-16(14-4-3-8-25-14)21-22-17(23)26-10-15(24)20-13-6-5-11(18)9-12(13)19/h2-6,8-9H,1,7,10H2,(H,20,24)
InChIKey
QLCUIMXASGSEKE-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.08057 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.08785 183.5
[M+Na]+ 399.06979 194.8
[M-H]- 375.07329 189.5
[M+NH4]+ 394.11439 194.5
[M+K]+ 415.04373 189.1
[M+H-H2O]+ 359.07783 173.2
[M+HCOO]- 421.07877 200.5
[M+CH3COO]- 435.09442 194.3
[M+Na-2H]- 397.05524 180.9
[M]+ 376.08002 188.4
[M]- 376.08112 188.4
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.