CID 1264892

618411-91-9

Structural Information

Molecular Formula
C16H14F2N4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)F)F)C3=CC=CS3
InChI
InChI=1S/C16H14F2N4OS2/c1-2-22-15(13-4-3-7-24-13)20-21-16(22)25-9-14(23)19-12-6-5-10(17)8-11(12)18/h3-8H,2,9H2,1H3,(H,19,23)
InChIKey
KGKHFRSQPIMLDX-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-2-[(4-ethyl-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

380.0577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06498 179.7
[M+Na]+ 403.04692 191.9
[M-H]- 379.05042 185.2
[M+NH4]+ 398.09152 192.8
[M+K]+ 419.02086 184.5
[M+H-H2O]+ 363.05496 170.6
[M+HCOO]- 425.05590 192.4
[M+CH3COO]- 439.07155 190.5
[M+Na-2H]- 401.03237 176.0
[M]+ 380.05715 184.5
[M]- 380.05825 184.5
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.