CID 66801466

Methyl 4-amino-2-chloro-6-fluorobenzoate

Structural Information

Molecular Formula
C8H7ClFNO2
SMILES
COC(=O)C1=C(C=C(C=C1Cl)N)F
InChI
InChI=1S/C8H7ClFNO2/c1-13-8(12)7-5(9)2-4(11)3-6(7)10/h2-3H,11H2,1H3
InChIKey
ZONCHFWDDLYREM-UHFFFAOYSA-N
Compound name
methyl 4-amino-2-chloro-6-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

203.01494 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.022216 136.6
[M+Na]+ 226.004158 147.2
[M-H]- 202.007664 139.4
[M+NH4]+ 221.048763 156.7
[M+K]+ 241.978098 143.7
[M+H-H2O]+ 186.012200 131.3
[M+HCOO]- 248.013141 156.0
[M+CH3COO]- 262.028791 185.8
[M+Na-2H]- 223.989606 140.2
[M]+ 203.01439142 137.9
[M]- 203.01548858 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

patents stripe