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]+ 291.13393 169.0
[M+Na]+ 313.11587 171.4
[M-H]- 289.11937 170.4
[M+NH4]+ 308.16047 182.3
[M+K]+ 329.08981 169.7
[M+H-H2O]+ 273.12391 161.6
[M+HCOO]- 335.12485 188.8
[M+CH3COO]- 349.14050 204.4
[M+Na-2H]- 311.10132 168.0
[M]+ 290.12610 167.1
[M]- 290.12720 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.