CID 36861

13291-96-8

Structural Information

Molecular Formula
C13H15NO4
SMILES
CC(=CC(=O)OC)NC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H15NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-8,12,14H,1-2H3,(H,16,17)
InChIKey
FMONNRDZPPUEOZ-UHFFFAOYSA-N
Compound name
2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

249.10011 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 156.9
[M+Na]+ 272.08933 160.9
[M-H]- 248.09283 158.6
[M+NH4]+ 267.13393 172.4
[M+K]+ 288.06327 159.6
[M+H-H2O]+ 232.09737 150.1
[M+HCOO]- 294.09831 177.1
[M+CH3COO]- 308.11396 193.6
[M+Na-2H]- 270.07478 157.8
[M]+ 249.09956 156.5
[M]- 249.10066 156.5
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