CID 104594

53733-94-1

Structural Information

Molecular Formula
C14H19NO4
SMILES
COC(=O)CCN(CCC(=O)OC)C1=CC=CC=C1
InChI
InChI=1S/C14H19NO4/c1-18-13(16)8-10-15(11-9-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKey
NQMXUYSFHRWLLV-UHFFFAOYSA-N
Compound name
methyl 3-(N-(3-methoxy-3-oxopropyl)anilino)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

265.1314 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 162.0
[M+Na]+ 288.120618 166.5
[M-H]- 264.124124 166.2
[M+NH4]+ 283.165223 178.5
[M+K]+ 304.094558 166.7
[M+H-H2O]+ 248.128660 154.4
[M+HCOO]- 310.129601 185.8
[M+CH3COO]- 324.145251 201.5
[M+Na-2H]- 286.106066 164.6
[M]+ 265.13085142 167.2
[M]- 265.13194858 167.2
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