CID 16043572

887144-97-0

Structural Information

Molecular Formula

C₁₀H₁₀F₃IO

SMILES

CC1(C2=CC=CC=C2I(O1)C(F)(F)F)C

InChI

InChI=1S/C10H10F3IO/c1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13/h3-6H,1-2H3

InChIKey

HVAPLSNCVYXFDQ-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-(trifluoromethyl)-1lambda3,2-benziodoxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 825
Patents: 329.97284 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.98012	146.2
[M+Na]+	352.96206	149.8
[M-H]-	328.96556	141.2
[M+NH4]+	348.00666	163.6
[M+K]+	368.93600	153.4
[M+H-H2O]+	312.97010	136.3
[M+HCOO]-	374.97104	159.3
[M+CH3COO]-	388.98669	194.9
[M+Na-2H]-	350.94751	141.2
[M]+	329.97229	141.4
[M]-	329.97339	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe