CID 10635698

Methyl 4-(acetylamino)-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate

Structural Information

Molecular Formula
C12H12ClNO4
SMILES
CC(=O)NC1=C(C=C(C2=C1CCO2)C(=O)OC)Cl
InChI
InChI=1S/C12H12ClNO4/c1-6(15)14-10-7-3-4-18-11(7)8(5-9(10)13)12(16)17-2/h5H,3-4H2,1-2H3,(H,14,15)
InChIKey
LCPRNYGRYCDBOM-UHFFFAOYSA-N
Compound name
methyl 4-acetamido-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

269.04547 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05275 157.5
[M+Na]+ 292.03469 166.6
[M-H]- 268.03819 163.2
[M+NH4]+ 287.07929 176.5
[M+K]+ 308.00863 164.4
[M+H-H2O]+ 252.04273 153.0
[M+HCOO]- 314.04367 175.0
[M+CH3COO]- 328.05932 197.4
[M+Na-2H]- 290.02014 160.4
[M]+ 269.04492 162.7
[M]- 269.04602 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe