CID 738040

(3s)-3-amino-3-(2h-1,3-benzodioxol-5-yl)propanoic acid hydrochloride

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

37
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 143.9
[M+Na]+ 232.05802 153.0
[M+NH4]+ 227.10262 150.7
[M+K]+ 248.03196 152.1
[M-H]- 208.06152 146.8
[M+Na-2H]- 230.04347 145.7
[M]+ 209.06825 145.6
[M]- 209.06935 145.6
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