CID 5289348

3-amino-4-oxybenzyl-2-butanone

Structural Information

Molecular Formula
C11H15NO2
SMILES
CC(=O)[C@H](COCC1=CC=CC=C1)N
InChI
InChI=1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
InChIKey
ISLRAQPEXPIKDJ-NSHDSACASA-N
Compound name
(3S)-3-amino-4-phenylmethoxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

193.11028 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.11756 143.9
[M+Na]+ 216.09950 149.3
[M-H]- 192.10300 146.7
[M+NH4]+ 211.14410 162.5
[M+K]+ 232.07344 147.9
[M+H-H2O]+ 176.10754 137.4
[M+HCOO]- 238.10848 166.9
[M+CH3COO]- 252.12413 186.4
[M+Na-2H]- 214.08495 147.7
[M]+ 193.10973 143.7
[M]- 193.11083 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe