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 163.4
[M+Na]+ 302.09992 172.3
[M+NH4]+ 297.14452 167.8
[M+K]+ 318.07386 169.3
[M-H]- 278.10342 162.5
[M+Na-2H]- 300.08537 165.5
[M]+ 279.11015 163.9
[M]- 279.11125 163.9
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