CID 3053085

Succinic acid, (2-acetamido-4,5-dimethylphenyl)ester

Structural Information

Molecular Formula
C14H17NO5
SMILES
CC1=CC(=C(C=C1C)OC(=O)CCC(=O)O)NC(=O)C
InChI
InChI=1S/C14H17NO5/c1-8-6-11(15-10(3)16)12(7-9(8)2)20-14(19)5-4-13(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKey
VBXBTLGRDXXEEQ-UHFFFAOYSA-N
Compound name
4-(2-acetamido-4,5-dimethylphenoxy)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

279.1107 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11798 161.7
[M+Na]+ 302.09992 168.3
[M-H]- 278.10342 164.3
[M+NH4]+ 297.14452 177.0
[M+K]+ 318.07386 167.0
[M+H-H2O]+ 262.10796 155.3
[M+HCOO]- 324.10890 182.8
[M+CH3COO]- 338.12455 201.7
[M+Na-2H]- 300.08537 161.5
[M]+ 279.11015 165.0
[M]- 279.11125 165.0
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