CID 48185

66859-45-8

Structural Information

Molecular Formula
C11H13NO4
SMILES
C1OC2=C(O1)C=C(C=C2)C(CCN)C(=O)O
InChI
InChI=1S/C11H13NO4/c12-4-3-8(11(13)14)7-1-2-9-10(5-7)16-6-15-9/h1-2,5,8H,3-4,6,12H2,(H,13,14)
InChIKey
JSBYTUOMBKQWTH-UHFFFAOYSA-N
Compound name
4-amino-2-(1,3-benzodioxol-5-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

223.08446 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.091736 148.8
[M+Na]+ 246.073678 154.8
[M-H]- 222.077184 152.6
[M+NH4]+ 241.118283 165.7
[M+K]+ 262.047618 155.0
[M+H-H2O]+ 206.081720 143.2
[M+HCOO]- 268.082661 167.8
[M+CH3COO]- 282.098311 187.5
[M+Na-2H]- 244.059126 153.2
[M]+ 223.08391142 149.3
[M]- 223.08500858 149.3
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.