CID 53419612

Methyl 3-iodo-5-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C9H6F3IO2
SMILES
COC(=O)C1=CC(=CC(=C1)I)C(F)(F)F
InChI
InChI=1S/C9H6F3IO2/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h2-4H,1H3
InChIKey
VHCWLJYCHDIIEA-UHFFFAOYSA-N
Compound name
methyl 3-iodo-5-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

329.93646 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.94374 149.2
[M+Na]+ 352.92568 151.8
[M-H]- 328.92918 142.8
[M+NH4]+ 347.97028 163.0
[M+K]+ 368.89962 155.5
[M+H-H2O]+ 312.93372 138.0
[M+HCOO]- 374.93466 163.5
[M+CH3COO]- 388.95031 195.9
[M+Na-2H]- 350.91113 141.4
[M]+ 329.93591 144.9
[M]- 329.93701 144.9
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