CID 13397002

1643386-07-5

Structural Information

Molecular Formula
C9H15IO
SMILES
C1CCC2C(C1)CC(O2)CI
InChI
InChI=1S/C9H15IO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2
InChIKey
BEGLGHHJJMBSRC-UHFFFAOYSA-N
Compound name
2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.01675 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.02403 139.4
[M+Na]+ 289.00597 137.9
[M-H]- 265.00947 136.3
[M+NH4]+ 284.05057 156.6
[M+K]+ 304.97991 142.9
[M+H-H2O]+ 249.01401 130.8
[M+HCOO]- 311.01495 153.0
[M+CH3COO]- 325.03060 185.0
[M+Na-2H]- 286.99142 132.3
[M]+ 266.01620 133.1
[M]- 266.01730 133.1
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