CID 11130908

4-iodo-1-nitro-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H3F3INO2
SMILES
C1=CC(=C(C=C1I)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H3F3INO2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H
InChIKey
RVEQXLQKLMGPHL-UHFFFAOYSA-N
Compound name
4-iodo-1-nitro-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

316.91605 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.92333 147.8
[M+Na]+ 339.90527 150.0
[M-H]- 315.90877 141.6
[M+NH4]+ 334.94987 161.3
[M+K]+ 355.87921 149.7
[M+H-H2O]+ 299.91331 141.0
[M+HCOO]- 361.91425 164.1
[M+CH3COO]- 375.92990 188.2
[M+Na-2H]- 337.89072 142.9
[M]+ 316.91550 140.4
[M]- 316.91660 140.4
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