CID 130924144

1805237-81-3

Structural Information

Molecular Formula
C9H7ClF2O2
SMILES
COC(=O)C1=C(C(=CC(=C1)CCl)F)F
InChI
InChI=1S/C9H7ClF2O2/c1-14-9(13)6-2-5(4-10)3-7(11)8(6)12/h2-3H,4H2,1H3
InChIKey
VHDRAFFBZAZAIX-UHFFFAOYSA-N
Compound name
methyl 5-(chloromethyl)-2,3-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.01027 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.017546 137.4
[M+Na]+ 242.999488 148.6
[M-H]- 219.002994 139.2
[M+NH4]+ 238.044093 157.4
[M+K]+ 258.973428 144.8
[M+H-H2O]+ 203.007530 131.4
[M+HCOO]- 265.008471 155.1
[M+CH3COO]- 279.024121 187.4
[M+Na-2H]- 240.984936 140.9
[M]+ 220.00972142 139.7
[M]- 220.01081858 139.7
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

No patent data available for this compound.