CID 118455163

Schembl17185895

Structural Information

Molecular Formula

C₇H₄Cl₂F₂

SMILES

C1=CC(=C(C(=C1F)CCl)Cl)F

InChI

InChI=1S/C7H4Cl2F2/c8-3-4-5(10)1-2-6(11)7(4)9/h1-2H,3H2

InChIKey

BNPXPPPDDKJLKH-UHFFFAOYSA-N

Compound name

2-chloro-3-(chloromethyl)-1,4-difluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 195.9658 Da
Monoisotopic Mass: 3.1
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]+	196.97308	128.5
[M+Na]+	218.95502	140.7
[M-H]-	194.95852	129.6
[M+NH4]+	213.99962	149.9
[M+K]+	234.92896	135.1
[M+H-H2O]+	178.96306	123.7
[M+HCOO]-	240.96400	141.9
[M+CH3COO]-	254.97965	182.9
[M+Na-2H]-	216.94047	133.6
[M]+	195.96525	129.6
[M]-	195.96635	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe