CID 99120460

Dtxsid301006466

Structural Information

Molecular Formula
C14H19NO4
SMILES
CCOC(=O)C=C(C)N[C@H](C1=CCC=CC1)C(=O)O
InChI
InChI=1S/C14H19NO4/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKey
VJKNZMGRRRECHM-CYBMUJFWSA-N
Compound name
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1314 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 162.8
[M+Na]+ 288.120618 165.4
[M-H]- 264.124124 163.9
[M+NH4]+ 283.165223 177.5
[M+K]+ 304.094558 164.0
[M+H-H2O]+ 248.128660 155.9
[M+HCOO]- 310.129601 181.2
[M+CH3COO]- 324.145251 197.0
[M+Na-2H]- 286.106066 162.2
[M]+ 265.13085142 161.3
[M]- 265.13194858 161.3
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.