CID 137699010

6,6-difluoro-7-iodo-6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-one

Structural Information

Molecular Formula
C11H9F2IO
SMILES
C1CC2=CC=CC=C2C(=O)C(C1I)(F)F
InChI
InChI=1S/C11H9F2IO/c12-11(13)9(14)6-5-7-3-1-2-4-8(7)10(11)15/h1-4,9H,5-6H2
InChIKey
RSQAOVORQHOMMS-UHFFFAOYSA-N
Compound name
6,6-difluoro-7-iodo-8,9-dihydro-7H-benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9666 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.97388 138.2
[M+Na]+ 344.95582 139.6
[M-H]- 320.95932 135.1
[M+NH4]+ 340.00042 154.1
[M+K]+ 360.92976 145.2
[M+H-H2O]+ 304.96386 129.5
[M+HCOO]- 366.96480 152.1
[M+CH3COO]- 380.98045 197.0
[M+Na-2H]- 342.94127 133.1
[M]+ 321.96605 129.9
[M]- 321.96715 129.9
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

No patent data available for this compound.