CID 5270591

Schembl7822480

Structural Information

Molecular Formula
C14H12I2O3
SMILES
CC1=C(C(=O)OC2=C1C=C3CC(OC3=C2C)CI)I
InChI
InChI=1S/C14H12I2O3/c1-6-10-4-8-3-9(5-15)18-12(8)7(2)13(10)19-14(17)11(6)16/h4,9H,3,5H2,1-2H3
InChIKey
UUWVULSNKPXFFB-UHFFFAOYSA-N
Compound name
6-iodo-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

3
Patents

481.8876 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.89488 163.2
[M+Na]+ 504.87682 159.9
[M-H]- 480.88032 157.8
[M+NH4]+ 499.92142 171.2
[M+K]+ 520.85076 169.7
[M+H-H2O]+ 464.88486 152.2
[M+HCOO]- 526.88580 172.2
[M+CH3COO]- 540.90145 218.9
[M+Na-2H]- 502.86227 151.0
[M]+ 481.88705 162.8
[M]- 481.88815 162.8
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

patents stripe