CID 84076177

Methyl 3-amino-6-chloro-2-fluorobenzoate

Structural Information

Molecular Formula
C8H7ClFNO2
SMILES
COC(=O)C1=C(C=CC(=C1F)N)Cl
InChI
InChI=1S/C8H7ClFNO2/c1-13-8(12)6-4(9)2-3-5(11)7(6)10/h2-3H,11H2,1H3
InChIKey
KTOYABBZOAPFBS-UHFFFAOYSA-N
Compound name
methyl 3-amino-6-chloro-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.01494 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.02222 136.6
[M+Na]+ 226.00416 147.2
[M-H]- 202.00766 139.4
[M+NH4]+ 221.04876 156.7
[M+K]+ 241.97810 143.7
[M+H-H2O]+ 186.01220 131.3
[M+HCOO]- 248.01314 156.0
[M+CH3COO]- 262.02879 185.8
[M+Na-2H]- 223.98961 140.2
[M]+ 203.01439 137.9
[M]- 203.01549 137.9
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.