CID 18547

N-piperonylalanine

Structural Information

Molecular Formula
C11H13NO4
SMILES
CC(C(=O)O)NCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H13NO4/c1-7(11(13)14)12-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7,12H,5-6H2,1H3,(H,13,14)
InChIKey
LMYHQSMZZIZIOM-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

223.08446 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.3
[M+Na]+ 246.07368 154.3
[M-H]- 222.07718 152.5
[M+NH4]+ 241.11828 165.4
[M+K]+ 262.04762 154.8
[M+H-H2O]+ 206.08172 142.7
[M+HCOO]- 268.08266 167.9
[M+CH3COO]- 282.09831 188.1
[M+Na-2H]- 244.05913 153.7
[M]+ 223.08391 149.8
[M]- 223.08501 149.8
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