CID 11276673

57390-39-3

Structural Information

Molecular Formula

C₁₂H₁₆ClFO₂

SMILES

COC(CCCCl)(C1=CC=C(C=C1)F)OC

InChI

InChI=1S/C12H16ClFO2/c1-15-12(16-2,8-3-9-13)10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3

InChIKey

STABNEURAMXABB-UHFFFAOYSA-N

Compound name

1-(4-chloro-1,1-dimethoxybutyl)-4-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 246.08229 Da
Monoisotopic Mass: 2.8
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]+	247.08957	152.4
[M+Na]+	269.07151	160.7
[M-H]-	245.07501	154.5
[M+NH4]+	264.11611	171.0
[M+K]+	285.04545	157.1
[M+H-H2O]+	229.07955	146.5
[M+HCOO]-	291.08049	169.3
[M+CH3COO]-	305.09614	192.4
[M+Na-2H]-	267.05696	158.0
[M]+	246.08174	157.1
[M]-	246.08284	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe