CID 43192

Carbonic acid, p-iodophenyl octyl ester

Structural Information

Molecular Formula

C₁₅H₂₁IO₃

SMILES

CCCCCCCCOC(=O)OC1=CC=C(C=C1)I

InChI

InChI=1S/C15H21IO3/c1-2-3-4-5-6-7-12-18-15(17)19-14-10-8-13(16)9-11-14/h8-11H,2-7,12H2,1H3

InChIKey

DVOSSBAPRMJVJD-UHFFFAOYSA-N

Compound name

(4-iodophenyl) octyl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 376.05353 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	377.060806	178.1
[M+Na]+	399.042748	176.6
[M-H]-	375.046254	173.7
[M+NH4]+	394.087353	189.7
[M+K]+	415.016688	180.1
[M+H-H2O]+	359.050790	167.2
[M+HCOO]-	421.051731	194.9
[M+CH3COO]-	435.067381	205.5
[M+Na-2H]-	397.028196	168.1
[M]+	376.05298142	180.4
[M]-	376.05407858	180.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe