CID 57247915

432049-96-2

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC(=O)C1=CC2=C(C=C1)OC([C@H]([C@H]2N)O)(C)C
InChI
InChI=1S/C13H17NO3/c1-7(15)8-4-5-10-9(6-8)11(14)12(16)13(2,3)17-10/h4-6,11-12,16H,14H2,1-3H3/t11-,12-/m0/s1
InChIKey
AECGYOKFJFSDKI-RYUDHWBXSA-N
Compound name
1-[(3S,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

235.12085 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 152.0
[M+Na]+ 258.11007 163.5
[M+NH4]+ 253.15467 161.1
[M+K]+ 274.08401 157.0
[M-H]- 234.11357 155.3
[M+Na-2H]- 256.09552 156.6
[M]+ 235.12030 154.6
[M]- 235.12140 154.6
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