CID 3088011

116850-66-9

Structural Information

Molecular Formula
C11H12FN3O2S
SMILES
CCS(=O)(=O)C1=NN=C(N1C)C2=CC=CC=C2F
InChI
InChI=1S/C11H12FN3O2S/c1-3-18(16,17)11-14-13-10(15(11)2)8-6-4-5-7-9(8)12/h4-7H,3H2,1-2H3
InChIKey
CNEAOFIRLZNTDC-UHFFFAOYSA-N
Compound name
3-ethylsulfonyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.06342 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07070 157.5
[M+Na]+ 292.05264 169.4
[M-H]- 268.05614 160.4
[M+NH4]+ 287.09724 172.8
[M+K]+ 308.02658 164.9
[M+H-H2O]+ 252.06068 149.1
[M+HCOO]- 314.06162 172.9
[M+CH3COO]- 328.07727 193.8
[M+Na-2H]- 290.03809 159.1
[M]+ 269.06287 161.1
[M]- 269.06397 161.1
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.