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 149.8
[M+Na]+ 303.98617 158.8
[M-H]- 279.98967 150.3
[M+NH4]+ 299.03077 165.3
[M+K]+ 319.96011 150.8
[M+H-H2O]+ 263.99421 146.4
[M+HCOO]- 325.99515 164.9
[M+CH3COO]- 340.01080 187.9
[M+Na-2H]- 301.97162 155.8
[M]+ 280.99640 146.9
[M]- 280.99750 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