CID 22149760

Methyl 2-chloro-4,5-difluorobenzoate

Structural Information

Molecular Formula
C8H5ClF2O2
SMILES
COC(=O)C1=CC(=C(C=C1Cl)F)F
InChI
InChI=1S/C8H5ClF2O2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,1H3
InChIKey
AYXSLWFGIGSIDJ-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

205.99461 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.00189 132.5
[M+Na]+ 228.98383 144.2
[M-H]- 204.98733 134.6
[M+NH4]+ 224.02843 153.1
[M+K]+ 244.95777 140.6
[M+H-H2O]+ 188.99187 126.7
[M+HCOO]- 250.99281 150.6
[M+CH3COO]- 265.00846 184.4
[M+Na-2H]- 226.96928 136.6
[M]+ 205.99406 134.5
[M]- 205.99516 134.5
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