CID 25323874

Methyl 3,5-dichloro-2-(2-chloroacetamido)benzoate

Structural Information

Molecular Formula
C10H8Cl3NO3
SMILES
COC(=O)C1=C(C(=CC(=C1)Cl)Cl)NC(=O)CCl
InChI
InChI=1S/C10H8Cl3NO3/c1-17-10(16)6-2-5(12)3-7(13)9(6)14-8(15)4-11/h2-3H,4H2,1H3,(H,14,15)
InChIKey
BQUHWTMYNAGXFV-UHFFFAOYSA-N
Compound name
methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

294.95697 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.96425 155.5
[M+Na]+ 317.94619 165.5
[M-H]- 293.94969 158.3
[M+NH4]+ 312.99079 172.5
[M+K]+ 333.92013 160.4
[M+H-H2O]+ 277.95423 152.6
[M+HCOO]- 339.95517 165.0
[M+CH3COO]- 353.97082 200.9
[M+Na-2H]- 315.93164 157.0
[M]+ 294.95642 161.1
[M]- 294.95752 161.1
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