CID 16484757

3-[(4-fluorobenzyl)sulfonyl]-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]+ 242.03940 148.9
[M+Na]+ 264.02134 159.6
[M-H]- 240.02484 150.1
[M+NH4]+ 259.06594 164.1
[M+K]+ 279.99528 154.7
[M+H-H2O]+ 224.02938 140.7
[M+HCOO]- 286.03032 163.5
[M+CH3COO]- 300.04597 183.0
[M+Na-2H]- 262.00679 152.5
[M]+ 241.03157 149.2
[M]- 241.03267 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.