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

54
Patents

285.94662 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.95390 137.3
[M+Na]+ 308.93584 140.3
[M-H]- 284.93934 131.0
[M+NH4]+ 303.98044 153.0
[M+K]+ 324.90978 143.4
[M+H-H2O]+ 268.94388 126.6
[M+HCOO]- 330.94482 152.3
[M+CH3COO]- 344.96047 190.0
[M+Na-2H]- 306.92129 131.3
[M]+ 285.94607 131.3
[M]- 285.94717 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