CID 6446430

58345-04-3

Structural Information

Molecular Formula

C₁₄H₁₇ClO₃

SMILES

CC(C)(C)C(/C=C/C1=CC2=C(C=C1Cl)OCO2)O

InChI

InChI=1S/C14H17ClO3/c1-14(2,3)13(16)5-4-9-6-11-12(7-10(9)15)18-8-17-11/h4-7,13,16H,8H2,1-3H3/b5-4+

InChIKey

QEOJXWCKXMKIBI-SNAWJCMRSA-N

Compound name

(E)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.0866 Da
Monoisotopic Mass: 3.9
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]+	269.093876	162.1
[M+Na]+	291.075818	170.5
[M-H]-	267.079324	166.6
[M+NH4]+	286.120423	179.6
[M+K]+	307.049758	168.0
[M+H-H2O]+	251.083860	158.4
[M+HCOO]-	313.084801	174.5
[M+CH3COO]-	327.100451	193.0
[M+Na-2H]-	289.061266	166.4
[M]+	268.08605142	166.4
[M]-	268.08714858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.