CID 5702584

Einecs 248-000-1

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-IDVQTMNDSA-N
Compound name
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 158.2
[M+Na]+ 274.10497 161.3
[M-H]- 250.10847 159.5
[M+NH4]+ 269.14957 173.5
[M+K]+ 290.07891 160.1
[M+H-H2O]+ 234.11301 151.5
[M+HCOO]- 296.11395 176.9
[M+CH3COO]- 310.12960 194.0
[M+Na-2H]- 272.09042 158.2
[M]+ 251.11520 156.4
[M]- 251.11630 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.