CID 126836622

5-iodo-2-methyl-3-(trifluoromethyl)aniline hydrochloride

Structural Information

Molecular Formula
C8H7F3IN
SMILES
CC1=C(C=C(C=C1N)I)C(F)(F)F
InChI
InChI=1S/C8H7F3IN/c1-4-6(8(9,10)11)2-5(12)3-7(4)13/h2-3H,13H2,1H3
InChIKey
DRJCQGBNVGYPLS-UHFFFAOYSA-N
Compound name
5-iodo-2-methyl-3-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.95752 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.964796 145.7
[M+Na]+ 323.946738 148.7
[M-H]- 299.950244 139.1
[M+NH4]+ 318.991343 160.4
[M+K]+ 339.920678 151.3
[M+H-H2O]+ 283.954780 134.7
[M+HCOO]- 345.955721 160.9
[M+CH3COO]- 359.971371 194.9
[M+Na-2H]- 321.932186 137.8
[M]+ 300.95697142 138.2
[M]- 300.95806858 138.2
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.