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]+ 221.01755 137.4
[M+Na]+ 242.99949 148.6
[M-H]- 219.00299 139.2
[M+NH4]+ 238.04409 157.4
[M+K]+ 258.97343 144.8
[M+H-H2O]+ 203.00753 131.4
[M+HCOO]- 265.00847 155.1
[M+CH3COO]- 279.02412 187.4
[M+Na-2H]- 240.98494 140.9
[M]+ 220.00972 139.7
[M]- 220.01082 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.