CID 5702914

1207172-73-3

Structural Information

Molecular Formula
C12H13NO4
SMILES
COC1=CC=C(C=C1)CNC(=O)/C=C/C(=O)O
InChI
InChI=1S/C12H13NO4/c1-17-10-4-2-9(3-5-10)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6+
InChIKey
WPUCZNLYVFBPAH-VOTSOKGWSA-N
Compound name
(E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

235.08446 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 152.6
[M+Na]+ 258.07368 162.0
[M+NH4]+ 253.11828 158.0
[M+K]+ 274.04762 157.6
[M-H]- 234.07718 152.4
[M+Na-2H]- 256.05913 156.5
[M]+ 235.08391 153.4
[M]- 235.08501 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe