CID 20841940

Dtxsid00949586

Structural Information

Molecular Formula
C13H17NO4
SMILES
C/C(=C/C(=O)OC)/N[C@H](C1=CCC=CC1)C(=O)O
InChI
InChI=1S/C13H17NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17)/b9-8-/t12-/m1/s1
InChIKey
KLSJALAGRWLJNT-JLVNDZCYSA-N
Compound name
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

251.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 158.2
[M+Na]+ 274.104968 161.3
[M-H]- 250.108474 159.5
[M+NH4]+ 269.149573 173.5
[M+K]+ 290.078908 160.1
[M+H-H2O]+ 234.113010 151.5
[M+HCOO]- 296.113951 176.9
[M+CH3COO]- 310.129601 194.0
[M+Na-2H]- 272.090416 158.2
[M]+ 251.11520142 156.4
[M]- 251.11629858 156.4
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.