CID 15365957

1-chloro-3-iodo-5-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H3ClF3I
SMILES
C1=C(C=C(C=C1Cl)I)C(F)(F)F
InChI
InChI=1S/C7H3ClF3I/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H
InChIKey
LJWHHSGVKPUZEL-UHFFFAOYSA-N
Compound name
1-chloro-3-iodo-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

114
Patents

305.892 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.899276 135.7
[M+Na]+ 328.881218 139.9
[M-H]- 304.884724 129.4
[M+NH4]+ 323.925823 151.5
[M+K]+ 344.855158 141.3
[M+H-H2O]+ 288.889260 125.9
[M+HCOO]- 350.890201 146.9
[M+CH3COO]- 364.905851 190.8
[M+Na-2H]- 326.866666 130.1
[M]+ 305.89145142 131.4
[M]- 305.89254858 131.4
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