CID 137965576

2166700-55-4

Structural Information

Molecular Formula
C4H5FN4O3S
SMILES
CC(=O)NC1=NNC(=N1)S(=O)(=O)F
InChI
InChI=1S/C4H5FN4O3S/c1-2(10)6-3-7-4(9-8-3)13(5,11)12/h1H3,(H2,6,7,8,9,10)
InChIKey
IWZGOWJQMLNOEI-UHFFFAOYSA-N
Compound name
3-acetamido-1H-1,2,4-triazole-5-sulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.00664 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01392 138.7
[M+Na]+ 230.99586 148.7
[M-H]- 206.99936 136.8
[M+NH4]+ 226.04046 154.8
[M+K]+ 246.96980 146.0
[M+H-H2O]+ 191.00390 131.3
[M+HCOO]- 253.00484 153.5
[M+CH3COO]- 267.02049 178.8
[M+Na-2H]- 228.98131 142.0
[M]+ 208.00609 138.7
[M]- 208.00719 138.7
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.