CID 69596

1-chloro-2-iodo-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H3ClF3I
SMILES
C1=CC(=C(C=C1C(F)(F)F)I)Cl
InChI
InChI=1S/C7H3ClF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H
InChIKey
SSLWFPKNYZEOTH-UHFFFAOYSA-N
Compound name
1-chloro-2-iodo-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

305.892 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.89928 135.7
[M+Na]+ 328.88122 139.9
[M-H]- 304.88472 129.4
[M+NH4]+ 323.92582 151.5
[M+K]+ 344.85516 141.3
[M+H-H2O]+ 288.88926 125.9
[M+HCOO]- 350.89020 146.9
[M+CH3COO]- 364.90585 190.8
[M+Na-2H]- 326.86667 130.1
[M]+ 305.89145 131.4
[M]- 305.89255 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