CID 25218956

Dimethyl 2-[(2-chloropropanoyl)amino]terephthalate

Structural Information

Molecular Formula
C13H14ClNO5
SMILES
CC(C(=O)NC1=C(C=CC(=C1)C(=O)OC)C(=O)OC)Cl
InChI
InChI=1S/C13H14ClNO5/c1-7(14)11(16)15-10-6-8(12(17)19-2)4-5-9(10)13(18)20-3/h4-7H,1-3H3,(H,15,16)
InChIKey
MFEMBWXBVABUFJ-UHFFFAOYSA-N
Compound name
dimethyl 2-(2-chloropropanoylamino)benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.05606 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06334 162.0
[M+Na]+ 322.04528 169.2
[M-H]- 298.04878 166.0
[M+NH4]+ 317.08988 177.9
[M+K]+ 338.01922 167.5
[M+H-H2O]+ 282.05332 156.6
[M+HCOO]- 344.05426 179.8
[M+CH3COO]- 358.06991 203.7
[M+Na-2H]- 320.03073 162.2
[M]+ 299.05551 168.1
[M]- 299.05661 168.1
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

No patent data available for this compound.