CID 67021638

Methyl 2-(4-amino-2,6-dichlorophenyl)acetate

Structural Information

Molecular Formula
C9H9Cl2NO2
SMILES
COC(=O)CC1=C(C=C(C=C1Cl)N)Cl
InChI
InChI=1S/C9H9Cl2NO2/c1-14-9(13)4-6-7(10)2-5(12)3-8(6)11/h2-3H,4,12H2,1H3
InChIKey
CGTBRJDCBUVUBG-UHFFFAOYSA-N
Compound name
methyl 2-(4-amino-2,6-dichlorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

233.00104 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.008316 145.0
[M+Na]+ 255.990258 155.5
[M-H]- 231.993764 148.3
[M+NH4]+ 251.034863 164.4
[M+K]+ 271.964198 150.7
[M+H-H2O]+ 215.998300 141.4
[M+HCOO]- 277.999241 160.0
[M+CH3COO]- 292.014891 190.8
[M+Na-2H]- 253.975706 147.9
[M]+ 233.00049142 148.9
[M]- 233.00158858 148.9
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