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]+ 281.00331 141.1
[M+Na]+ 302.98525 140.7
[M-H]- 278.98875 138.4
[M+NH4]+ 298.02985 159.5
[M+K]+ 318.95919 145.8
[M+H-H2O]+ 262.99329 133.1
[M+HCOO]- 324.99423 155.1
[M+CH3COO]- 339.00988 185.6
[M+Na-2H]- 300.97070 135.2
[M]+ 279.99548 135.8
[M]- 279.99658 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.