CID 53943872

4-(chlorodifluoromethyl)benzaldehyde

Structural Information

Molecular Formula

C₈H₅ClF₂O

SMILES

C1=CC(=CC=C1C=O)C(F)(F)Cl

InChI

InChI=1S/C8H5ClF2O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H

InChIKey

IMKLYAOYOTYFQH-UHFFFAOYSA-N

Compound name

4-[chloro(difluoro)methyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 189.9997 Da
Monoisotopic Mass: 2.5
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]+	191.00698	131.3
[M+Na]+	212.98892	141.7
[M-H]-	188.99242	132.8
[M+NH4]+	208.03352	152.0
[M+K]+	228.96286	137.5
[M+H-H2O]+	172.99696	125.5
[M+HCOO]-	234.99790	148.4
[M+CH3COO]-	249.01355	180.2
[M+Na-2H]-	210.97437	138.5
[M]+	189.99915	131.2
[M]-	190.00025	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe