CID 2820063

1-(ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H6F3NO4S
SMILES
C=CS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H6F3NO4S/c1-2-18(16,17)8-4-3-6(9(10,11)12)5-7(8)13(14)15/h2-5H,1H2
InChIKey
CFFVGBUPXOHVRI-UHFFFAOYSA-N
Compound name
1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

280.99695 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.004226 149.8
[M+Na]+ 303.986168 158.8
[M-H]- 279.989674 150.3
[M+NH4]+ 299.030773 165.3
[M+K]+ 319.960108 150.8
[M+H-H2O]+ 263.994210 146.4
[M+HCOO]- 325.995151 164.9
[M+CH3COO]- 340.010801 187.9
[M+Na-2H]- 301.971616 155.8
[M]+ 280.99640142 146.9
[M]- 280.99749858 146.9
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

patents stripe