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]+ 210.07608 144.0
[M+Na]+ 232.05802 150.5
[M-H]- 208.06152 148.0
[M+NH4]+ 227.10262 161.4
[M+K]+ 248.03196 150.9
[M+H-H2O]+ 192.06606 138.6
[M+HCOO]- 254.06700 163.4
[M+CH3COO]- 268.08265 184.5
[M+Na-2H]- 230.04347 148.9
[M]+ 209.06825 144.2
[M]- 209.06935 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