CID 5934581

3-[benzyl(methyl)carbamoyl]prop-2-enoic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CN(CC1=CC=CC=C1)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C12H13NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,16)/b8-7+
InChIKey
LFWYJFPYELUEKZ-BQYQJAHWSA-N
Compound name
(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

219.08954 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 148.9
[M+Na]+ 242.078758 154.2
[M-H]- 218.082264 152.2
[M+NH4]+ 237.123363 166.5
[M+K]+ 258.052698 152.8
[M+H-H2O]+ 202.086800 142.2
[M+HCOO]- 264.087741 171.8
[M+CH3COO]- 278.103391 190.0
[M+Na-2H]- 240.064206 152.0
[M]+ 219.08899142 149.2
[M]- 219.09008858 149.2
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