CID 16484757

3-[(4-fluorophenyl)methanesulfonyl]-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H8FN3O2S
SMILES
C1=CC(=CC=C1CS(=O)(=O)C2=NC=NN2)F
InChI
InChI=1S/C9H8FN3O2S/c10-8-3-1-7(2-4-8)5-16(14,15)9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey
PKIKLHMVLTVYJX-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.03212 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.039396 148.9
[M+Na]+ 264.021338 159.6
[M-H]- 240.024844 150.1
[M+NH4]+ 259.065943 164.1
[M+K]+ 279.995278 154.7
[M+H-H2O]+ 224.029380 140.7
[M+HCOO]- 286.030321 163.5
[M+CH3COO]- 300.045971 183.0
[M+Na-2H]- 262.006786 152.5
[M]+ 241.03157142 149.2
[M]- 241.03266858 149.2
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.