CID 6474176

35300-46-0

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CN(C)C1=CC=C(C=C1)/C=C/C(=O)C(=O)O

InChI

InChI=1S/C12H13NO3/c1-13(2)10-6-3-9(4-7-10)5-8-11(14)12(15)16/h3-8H,1-2H3,(H,15,16)/b8-5+

InChIKey

QUICAZQXJVKDSD-VMPITWQZSA-N

Compound name

(E)-4-[4-(dimethylamino)phenyl]-2-oxobut-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 219.08954 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.09682	147.7
[M+Na]+	242.07876	154.0
[M-H]-	218.08226	151.4
[M+NH4]+	237.12336	165.6
[M+K]+	258.05270	152.6
[M+H-H2O]+	202.08680	141.4
[M+HCOO]-	264.08774	170.6
[M+CH3COO]-	278.10339	191.8
[M+Na-2H]-	240.06421	150.3
[M]+	219.08899	148.6
[M]-	219.09009	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe