CID 2249983

172798-59-3

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CC(=C(C(=O)NCCC(=O)O)NC(=O)C1=CC=CC=C1)C
InChI
InChI=1S/C15H18N2O4/c1-10(2)13(15(21)16-9-8-12(18)19)17-14(20)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)
InChIKey
ZQWUDIOCFORJQL-UHFFFAOYSA-N
Compound name
3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.12665 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.133926 169.0
[M+Na]+ 313.115868 171.4
[M-H]- 289.119374 170.4
[M+NH4]+ 308.160473 182.3
[M+K]+ 329.089808 169.7
[M+H-H2O]+ 273.123910 161.6
[M+HCOO]- 335.124851 188.8
[M+CH3COO]- 349.140501 204.4
[M+Na-2H]- 311.101316 168.0
[M]+ 290.12610142 167.1
[M]- 290.12719858 167.1
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

No patent data available for this compound.