CID 75176261

Methyl 5-(chloromethyl)-2-fluorobenzoate

Structural Information

Molecular Formula
C9H8ClFO2
SMILES
COC(=O)C1=C(C=CC(=C1)CCl)F
InChI
InChI=1S/C9H8ClFO2/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4H,5H2,1H3
InChIKey
UNZSKXNPYBIBCJ-UHFFFAOYSA-N
Compound name
methyl 5-(chloromethyl)-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.01968 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.02696 135.8
[M+Na]+ 225.00890 146.1
[M-H]- 201.01240 138.7
[M+NH4]+ 220.05350 156.4
[M+K]+ 240.98284 142.7
[M+H-H2O]+ 185.01694 130.5
[M+HCOO]- 247.01788 154.6
[M+CH3COO]- 261.03353 183.5
[M+Na-2H]- 222.99435 140.6
[M]+ 202.01913 138.9
[M]- 202.02023 138.9
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.