CID 5270592

Schembl7822499

Structural Information

Molecular Formula
C14H13IO3
SMILES
CC1=CC(=O)OC2=C1C=C3CC(OC3=C2C)CI
InChI
InChI=1S/C14H13IO3/c1-7-3-12(16)18-14-8(2)13-9(5-11(7)14)4-10(6-15)17-13/h3,5,10H,4,6H2,1-2H3
InChIKey
QWUSHCXBNLYCGT-UHFFFAOYSA-N
Compound name
2-(iodomethyl)-5,9-dimethyl-2,3-dihydrofuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

355.99094 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.99822 157.2
[M+Na]+ 378.98016 161.7
[M-H]- 354.98366 157.6
[M+NH4]+ 374.02476 171.8
[M+K]+ 394.95410 165.8
[M+H-H2O]+ 338.98820 148.6
[M+HCOO]- 400.98914 172.8
[M+CH3COO]- 415.00479 167.2
[M+Na-2H]- 376.96561 151.5
[M]+ 355.99039 159.7
[M]- 355.99149 159.7
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

patents stripe