CID 10852927

3-iodo-5-nitrobenzotrifluoride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
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

No literature data available for this compound.

Patent stripe

patents stripe