CID 21077909

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

Structural Information

Molecular Formula
C8H6F3I
SMILES
CC1=C(C=CC(=C1)C(F)(F)F)I
InChI
InChI=1S/C8H6F3I/c1-5-4-6(8(9,10)11)2-3-7(5)12/h2-4H,1H3
InChIKey
IRCKGZNGYDUSAN-UHFFFAOYSA-N
Compound name
1-iodo-2-methyl-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

285.94662 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.953896 137.3
[M+Na]+ 308.935838 140.3
[M-H]- 284.939344 131.0
[M+NH4]+ 303.980443 153.0
[M+K]+ 324.909778 143.4
[M+H-H2O]+ 268.943880 126.6
[M+HCOO]- 330.944821 152.3
[M+CH3COO]- 344.960471 190.0
[M+Na-2H]- 306.921286 131.3
[M]+ 285.94607142 131.3
[M]- 285.94716858 131.3
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