CID 43211

60075-86-7

Structural Information

Molecular Formula
C16H23IO3
SMILES
CCCCOC(=O)OCC(CC)CC1=CC=C(C=C1)I
InChI
InChI=1S/C16H23IO3/c1-3-5-10-19-16(18)20-12-13(4-2)11-14-6-8-15(17)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
InChIKey
QDGQMLCPXRONPA-UHFFFAOYSA-N
Compound name
butyl 2-[(4-iodophenyl)methyl]butyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.06918 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07646 182.8
[M+Na]+ 413.05840 180.6
[M-H]- 389.06190 178.3
[M+NH4]+ 408.10300 193.8
[M+K]+ 429.03234 184.4
[M+H-H2O]+ 373.06644 171.8
[M+HCOO]- 435.06738 198.3
[M+CH3COO]- 449.08303 209.1
[M+Na-2H]- 411.04385 171.1
[M]+ 390.06863 184.8
[M]- 390.06973 184.8
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.