CID 19858531

2918916-24-0

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂FO₂

SMILES

CC(C)(C)OC(=O)C1=CC(=C(C(=C1)Cl)F)Cl

InChI

InChI=1S/C11H11Cl2FO2/c1-11(2,3)16-10(15)6-4-7(12)9(14)8(13)5-6/h4-5H,1-3H3

InChIKey

UEZFGZYRUYWVKK-UHFFFAOYSA-N

Compound name

tert-butyl 3,5-dichloro-4-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 264.01202 Da
Monoisotopic Mass: 4.1
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]+	265.01930	149.5
[M+Na]+	287.00124	160.7
[M-H]-	263.00474	152.3
[M+NH4]+	282.04584	168.5
[M+K]+	302.97518	155.8
[M+H-H2O]+	247.00928	145.5
[M+HCOO]-	309.01022	161.1
[M+CH3COO]-	323.02587	194.9
[M+Na-2H]-	284.98669	152.7
[M]+	264.01147	154.3
[M]-	264.01257	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe