CID 1547956

1-chloro-2-nitro-4-[(trifluoromethyl)sulfonyl]benzene

Structural Information

Molecular Formula
C7H3ClF3NO4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C(F)(F)F)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H3ClF3NO4S/c8-5-2-1-4(3-6(5)12(13)14)17(15,16)7(9,10)11/h1-3H
InChIKey
BDIMBZRJVHLTPD-UHFFFAOYSA-N
Compound name
1-chloro-2-nitro-4-(trifluoromethylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

288.94235 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.949626 146.6
[M+Na]+ 311.931568 156.4
[M-H]- 287.935074 147.3
[M+NH4]+ 306.976173 162.7
[M+K]+ 327.905508 148.0
[M+H-H2O]+ 271.939610 144.5
[M+HCOO]- 333.940551 157.7
[M+CH3COO]- 347.956201 186.7
[M+Na-2H]- 309.917016 153.2
[M]+ 288.94180142 145.8
[M]- 288.94289858 145.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe