CID 129952520

Ethyl 3-(chloromethyl)-4-fluorobenzoate

Structural Information

Molecular Formula
C10H10ClFO2
SMILES
CCOC(=O)C1=CC(=C(C=C1)F)CCl
InChI
InChI=1S/C10H10ClFO2/c1-2-14-10(13)7-3-4-9(12)8(5-7)6-11/h3-5H,2,6H2,1H3
InChIKey
IXRPMYDWGSJPST-UHFFFAOYSA-N
Compound name
ethyl 3-(chloromethyl)-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.03534 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04262 140.6
[M+Na]+ 239.02456 150.4
[M-H]- 215.02806 143.3
[M+NH4]+ 234.06916 160.6
[M+K]+ 254.99850 146.8
[M+H-H2O]+ 199.03260 135.1
[M+HCOO]- 261.03354 159.0
[M+CH3COO]- 275.04919 186.5
[M+Na-2H]- 237.01001 144.8
[M]+ 216.03479 144.1
[M]- 216.03589 144.1
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.