CID 3047333

Hexyl 1-(4-iodophenyl)ethyl carbonate

Structural Information

Molecular Formula
C15H21IO3
SMILES
CCCCCCOC(=O)OC(C)C1=CC=C(C=C1)I
InChI
InChI=1S/C15H21IO3/c1-3-4-5-6-11-18-15(17)19-12(2)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11H2,1-2H3
InChIKey
OQUIPXSQGVATMZ-UHFFFAOYSA-N
Compound name
hexyl 1-(4-iodophenyl)ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.05353 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06081 177.9
[M+Na]+ 399.04275 176.1
[M-H]- 375.04625 173.6
[M+NH4]+ 394.08735 189.4
[M+K]+ 415.01669 180.1
[M+H-H2O]+ 359.05079 167.1
[M+HCOO]- 421.05173 193.8
[M+CH3COO]- 435.06738 206.3
[M+Na-2H]- 397.02820 166.7
[M]+ 376.05298 179.6
[M]- 376.05408 179.6
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.