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]+ 397.88018 165.6
[M+Na]+ 419.86212 167.6
[M-H]- 395.86562 158.4
[M+NH4]+ 414.90672 175.4
[M+K]+ 435.83606 166.1
[M+H-H2O]+ 379.87016 158.5
[M+HCOO]- 441.87110 174.6
[M+CH3COO]- 455.88675 194.6
[M+Na-2H]- 417.84757 159.1
[M]+ 396.87235 160.0
[M]- 396.87345 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.