CID 1506173

586982-59-4

Structural Information

Molecular Formula
C17H14F2N4OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)F)F)C3=CC=CS3
InChI
InChI=1S/C17H14F2N4OS2/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
HRRNYVXEHCWTLO-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.0577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06498 184.0
[M+Na]+ 415.04692 196.0
[M-H]- 391.05042 189.2
[M+NH4]+ 410.09152 196.4
[M+K]+ 431.02086 187.8
[M+H-H2O]+ 375.05496 174.7
[M+HCOO]- 437.05590 196.5
[M+CH3COO]- 451.07155 194.3
[M+Na-2H]- 413.03237 179.7
[M]+ 392.05715 188.4
[M]- 392.05825 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.