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

52
Patents

316.91605 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.923326 147.8
[M+Na]+ 339.905268 150.0
[M-H]- 315.908774 141.6
[M+NH4]+ 334.949873 161.3
[M+K]+ 355.879208 149.7
[M+H-H2O]+ 299.913310 141.0
[M+HCOO]- 361.914251 164.1
[M+CH3COO]- 375.929901 188.2
[M+Na-2H]- 337.890716 142.9
[M]+ 316.91550142 140.4
[M]- 316.91659858 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