CID 5273658

3-(3,4-difluoro-benzylsulfanyl)-4h-[1,2,4]triazole

Structural Information

Molecular Formula
C9H7F2N3S
SMILES
C1=CC(=C(C=C1CSC2=NC=NN2)F)F
InChI
InChI=1S/C9H7F2N3S/c10-7-2-1-6(3-8(7)11)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKey
SQGOTOWMDQJEQX-UHFFFAOYSA-N
Compound name
5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.03287 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04015 141.9
[M+Na]+ 250.02209 153.1
[M-H]- 226.02559 141.7
[M+NH4]+ 245.06669 158.1
[M+K]+ 265.99603 147.4
[M+H-H2O]+ 210.03013 132.6
[M+HCOO]- 272.03107 156.3
[M+CH3COO]- 286.04672 153.9
[M+Na-2H]- 248.00754 143.5
[M]+ 227.03232 140.9
[M]- 227.03342 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.