CID 6448406

(e)-4-(4-(dimethylamino)phenyl)-4-oxo-2-butenoic acid

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

3
Patents

219.08954 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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