CID 122164371

1989638-12-1

Structural Information

Molecular Formula
C9H13IO2
SMILES
C1CC[C@]2([C@@H](C1)CC(=O)O2)CI
InChI
InChI=1S/C9H13IO2/c10-6-9-4-2-1-3-7(9)5-8(11)12-9/h7H,1-6H2/t7-,9+/m0/s1
InChIKey
CNGDXTAVLJNKBB-IONNQARKSA-N
Compound name
(3aS,7aS)-7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.99603 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.003306 141.1
[M+Na]+ 302.985248 140.7
[M-H]- 278.988754 138.4
[M+NH4]+ 298.029853 159.5
[M+K]+ 318.959188 145.8
[M+H-H2O]+ 262.993290 133.1
[M+HCOO]- 324.994231 155.1
[M+CH3COO]- 339.009881 185.6
[M+Na-2H]- 300.970696 135.2
[M]+ 279.99548142 135.8
[M]- 279.99657858 135.8
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.