CID 43212

Carbonic acid, 3,5-diiodobenzyl hexyl ester

Structural Information

Molecular Formula
C14H18I2O3
SMILES
CCCCCCOC(=O)OCC1=CC(=CC(=C1)I)I
InChI
InChI=1S/C14H18I2O3/c1-2-3-4-5-6-18-14(17)19-10-11-7-12(15)9-13(16)8-11/h7-9H,2-6,10H2,1H3
InChIKey
GTEXUJKMQCYMIY-UHFFFAOYSA-N
Compound name
(3,5-diiodophenyl)methyl hexyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.93454 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.94182 180.6
[M+Na]+ 510.92376 172.6
[M-H]- 486.92726 171.5
[M+NH4]+ 505.96836 186.6
[M+K]+ 526.89770 182.1
[M+H-H2O]+ 470.93180 167.7
[M+HCOO]- 532.93274 190.9
[M+CH3COO]- 546.94839 217.9
[M+Na-2H]- 508.90921 164.5
[M]+ 487.93399 179.8
[M]- 487.93509 179.8
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.