CID 56600231

208925-08-0

Structural Information

Molecular Formula
C12H17NO3
SMILES
CC1(OCC2=C(O1)C=CC(=C2)[C@H](CN)O)C
InChI
InChI=1S/C12H17NO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,6-7,13H2,1-2H3/t10-/m0/s1
InChIKey
XTAAANMPVNIYBF-JTQLQIEISA-N
Compound name
(1R)-2-amino-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

223.12085 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 150.8
[M+Na]+ 246.11007 157.7
[M-H]- 222.11357 154.8
[M+NH4]+ 241.15467 168.5
[M+K]+ 262.08401 157.7
[M+H-H2O]+ 206.11811 145.2
[M+HCOO]- 268.11905 167.9
[M+CH3COO]- 282.13470 189.5
[M+Na-2H]- 244.09552 157.7
[M]+ 223.12030 150.3
[M]- 223.12140 150.3
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

patents stripe