CID 75412045

2-iodo-6-nitro-4-[(trifluoromethyl)sulphonyl]phenol

Structural Information

Molecular Formula
C7H3F3INO5S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)I)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H3F3INO5S/c8-7(9,10)18(16,17)3-1-4(11)6(13)5(2-3)12(14)15/h1-2,13H
InChIKey
NIJPXLWMFISSAN-UHFFFAOYSA-N
Compound name
2-iodo-6-nitro-4-(trifluoromethylsulfonyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.8729 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.880176 165.6
[M+Na]+ 419.862118 167.6
[M-H]- 395.865624 158.4
[M+NH4]+ 414.906723 175.4
[M+K]+ 435.836058 166.1
[M+H-H2O]+ 379.870160 158.5
[M+HCOO]- 441.871101 174.6
[M+CH3COO]- 455.886751 194.6
[M+Na-2H]- 417.847566 159.1
[M]+ 396.87235142 160.0
[M]- 396.87344858 160.0
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.