CID 6448406

86867-14-3

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

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

InChI

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

InChIKey

HUWCREVZODMUNL-BQYQJAHWSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 219.08954 Da
Monoisotopic Mass: 1.7
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]+	220.096816	147.7
[M+Na]+	242.078758	154.0
[M-H]-	218.082264	151.4
[M+NH4]+	237.123363	165.6
[M+K]+	258.052698	152.6
[M+H-H2O]+	202.086800	141.4
[M+HCOO]-	264.087741	170.6
[M+CH3COO]-	278.103391	191.8
[M+Na-2H]-	240.064206	150.3
[M]+	219.08899142	148.6
[M]-	219.09008858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe