CID 165459228

En300-729173

Structural Information

Molecular Formula
C9H8FN3O3S
SMILES
COC1=CC=C(C=C1)N2C=C(N=N2)S(=O)(=O)F
InChI
InChI=1S/C9H8FN3O3S/c1-16-8-4-2-7(3-5-8)13-6-9(11-12-13)17(10,14)15/h2-6H,1H3
InChIKey
SEYSZXAAUGLRFS-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)triazole-4-sulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.02704 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03432 151.8
[M+Na]+ 280.01626 163.6
[M-H]- 256.01976 154.8
[M+NH4]+ 275.06086 167.3
[M+K]+ 295.99020 160.1
[M+H-H2O]+ 240.02430 143.5
[M+HCOO]- 302.02524 168.1
[M+CH3COO]- 316.04089 188.8
[M+Na-2H]- 278.00171 155.3
[M]+ 257.02649 155.8
[M]- 257.02759 155.8
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.