CID 72546672

1-fluoro-3,3-dimethyl-1,2-benziodoxole

Structural Information

Molecular Formula
C9H10FIO
SMILES
CC1(C2=CC=CC=C2I(O1)F)C
InChI
InChI=1S/C9H10FIO/c1-9(2)7-5-3-4-6-8(7)11(10)12-9/h3-6H,1-2H3
InChIKey
FISITPXJYDTLHI-UHFFFAOYSA-N
Compound name
1-fluoro-3,3-dimethyl-1lambda3,2-benziodoxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

279.97604 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.98332 135.9
[M+Na]+ 302.96526 139.3
[M-H]- 278.96876 133.3
[M+NH4]+ 298.00986 155.1
[M+K]+ 318.93920 143.5
[M+H-H2O]+ 262.97330 127.3
[M+HCOO]- 324.97424 152.8
[M+CH3COO]- 338.98989 187.1
[M+Na-2H]- 300.95071 131.7
[M]+ 279.97549 133.4
[M]- 279.97659 133.4
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