CID 20538772

876384-47-3

Structural Information

Molecular Formula
C7H5Cl2F
SMILES
C1=CC(=C(C(=C1)Cl)F)CCl
InChI
InChI=1S/C7H5Cl2F/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2
InChIKey
YLTYCUOGVPKILN-UHFFFAOYSA-N
Compound name
1-chloro-3-(chloromethyl)-2-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

177.97523 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.982506 127.2
[M+Na]+ 200.964448 138.5
[M-H]- 176.967954 129.4
[M+NH4]+ 196.009053 149.1
[M+K]+ 216.938388 133.2
[M+H-H2O]+ 160.972490 123.2
[M+HCOO]- 222.973431 141.7
[M+CH3COO]- 236.989081 179.1
[M+Na-2H]- 198.949896 133.5
[M]+ 177.97468142 129.0
[M]- 177.97577858 129.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe