CID 91883559

1260741-46-5

Structural Information

Molecular Formula
C8H5ClF3I
SMILES
C1=CC(=C(C=C1I)C(F)(F)F)CCl
InChI
InChI=1S/C8H5ClF3I/c9-4-5-1-2-6(13)3-7(5)8(10,11)12/h1-3H,4H2
InChIKey
YNVGSFAJNXQJPL-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-iodo-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.90765 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.91493 140.8
[M+Na]+ 342.89687 144.6
[M-H]- 318.90037 134.2
[M+NH4]+ 337.94147 156.0
[M+K]+ 358.87081 145.7
[M+H-H2O]+ 302.90491 130.7
[M+HCOO]- 364.90585 151.6
[M+CH3COO]- 378.92150 193.6
[M+Na-2H]- 340.88232 134.6
[M]+ 319.90710 136.8
[M]- 319.90820 136.8
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.