CID 16227084

2-(3,5-dimethyl-4-nitro-1h-pyrazol-1-yl)ethane-1-sulfonyl fluoride

Structural Information

Molecular Formula
C7H10FN3O4S
SMILES
CC1=C(C(=NN1CCS(=O)(=O)F)C)[N+](=O)[O-]
InChI
InChI=1S/C7H10FN3O4S/c1-5-7(11(12)13)6(2)10(9-5)3-4-16(8,14)15/h3-4H2,1-2H3
InChIKey
GKSXTRLSENNMRS-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0376 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04488 148.6
[M+Na]+ 274.02682 158.6
[M-H]- 250.03032 149.7
[M+NH4]+ 269.07142 165.0
[M+K]+ 290.00076 152.0
[M+H-H2O]+ 234.03486 146.2
[M+HCOO]- 296.03580 165.9
[M+CH3COO]- 310.05145 184.4
[M+Na-2H]- 272.01227 153.0
[M]+ 251.03705 150.4
[M]- 251.03815 150.4
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.