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]+ 282.00423 152.0
[M+Na]+ 303.98617 160.3
[M+NH4]+ 299.03077 155.9
[M+K]+ 319.96011 157.9
[M-H]- 279.98967 148.3
[M+Na-2H]- 301.97162 154.6
[M]+ 280.99640 152.1
[M]- 280.99750 152.1
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