CID 68748152

Methyl 6-chloro-3-fluoro-2-methylbenzoate

Structural Information

Molecular Formula
C9H8ClFO2
SMILES
CC1=C(C=CC(=C1C(=O)OC)Cl)F
InChI
InChI=1S/C9H8ClFO2/c1-5-7(11)4-3-6(10)8(5)9(12)13-2/h3-4H,1-2H3
InChIKey
XSIQLKKLCBHNJS-UHFFFAOYSA-N
Compound name
methyl 6-chloro-3-fluoro-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

202.01968 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.02696 134.8
[M+Na]+ 225.00890 146.0
[M-H]- 201.01240 138.2
[M+NH4]+ 220.05350 155.7
[M+K]+ 240.98284 142.7
[M+H-H2O]+ 185.01694 129.9
[M+HCOO]- 247.01788 153.6
[M+CH3COO]- 261.03353 184.6
[M+Na-2H]- 222.99435 139.0
[M]+ 202.01913 138.4
[M]- 202.02023 138.4
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