CID 708727

(2e)-3-[(4-ethylphenyl)carbamoyl]prop-2-enoic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CCC1=CC=C(C=C1)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C12H13NO3/c1-2-9-3-5-10(6-4-9)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7+
InChIKey
GYUHORVVZJAIKQ-BQYQJAHWSA-N
Compound name
(E)-4-(4-ethylanilino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

219.08954 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 148.6
[M+Na]+ 242.07876 154.7
[M-H]- 218.08226 150.8
[M+NH4]+ 237.12336 165.9
[M+K]+ 258.05270 151.9
[M+H-H2O]+ 202.08680 142.4
[M+HCOO]- 264.08774 171.0
[M+CH3COO]- 278.10339 187.8
[M+Na-2H]- 240.06421 151.8
[M]+ 219.08899 148.1
[M]- 219.09009 148.1
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