CID 738040

247093-63-6

Structural Information

Molecular Formula
C10H11NO4
SMILES
C1OC2=C(O1)C=C(C=C2)[C@H](CC(=O)O)N
InChI
InChI=1S/C10H11NO4/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7H,4-5,11H2,(H,12,13)/t7-/m0/s1
InChIKey
DJWMFJZOSZPAHI-ZETCQYMHSA-N
Compound name
(3S)-3-amino-3-(1,3-benzodioxol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

209.0688 Da
Monoisotopic Mass

-2.0
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

No literature data available for this compound.

Patent stripe

patents stripe