CID 12137487

2,4-difluoro-3-methylbenzoyl chloride

Structural Information

Molecular Formula

C₈H₅ClF₂O

SMILES

CC1=C(C=CC(=C1F)C(=O)Cl)F

InChI

InChI=1S/C8H5ClF2O/c1-4-6(10)3-2-5(7(4)11)8(9)12/h2-3H,1H3

InChIKey

BMMDDDOEASRDKX-UHFFFAOYSA-N

Compound name

2,4-difluoro-3-methylbenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 189.9997 Da
Monoisotopic Mass: 3.0
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]+	191.006976	129.2
[M+Na]+	212.988918	140.8
[M-H]-	188.992424	131.2
[M+NH4]+	208.033523	150.4
[M+K]+	228.962858	136.8
[M+H-H2O]+	172.996960	123.6
[M+HCOO]-	234.997901	147.0
[M+CH3COO]-	249.013551	183.1
[M+Na-2H]-	210.974366	133.4
[M]+	189.99915142	129.8
[M]-	190.00024858	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe