CID 584658

33522-63-3

Structural Information

Molecular Formula
C10H11NO4
SMILES
C1OC2=C(O1)C=C(C=C2)CC(C(=O)O)N
InChI
InChI=1S/C10H11NO4/c11-7(10(12)13)3-6-1-2-8-9(4-6)15-5-14-8/h1-2,4,7H,3,5,11H2,(H,12,13)
InChIKey
XHBLRJRZRFZSGW-UHFFFAOYSA-N
Compound name
2-amino-3-(1,3-benzodioxol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

209.0688 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.076076 144.0
[M+Na]+ 232.058018 150.5
[M-H]- 208.061524 148.0
[M+NH4]+ 227.102623 161.4
[M+K]+ 248.031958 150.9
[M+H-H2O]+ 192.066060 138.6
[M+HCOO]- 254.067001 163.4
[M+CH3COO]- 268.082651 184.5
[M+Na-2H]- 230.043466 148.9
[M]+ 209.06825142 144.2
[M]- 209.06934858 144.2
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