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

15
Patents

235.12085 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 152.1
[M+Na]+ 258.110068 160.6
[M-H]- 234.113574 156.1
[M+NH4]+ 253.154673 171.2
[M+K]+ 274.084008 159.0
[M+H-H2O]+ 218.118110 147.0
[M+HCOO]- 280.119051 170.0
[M+CH3COO]- 294.134701 194.1
[M+Na-2H]- 256.095516 156.5
[M]+ 235.12030142 151.4
[M]- 235.12139858 151.4
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