CID 6950582

16874-12-7

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1
InChIKey
DIGHFXIWRPMGSA-NSHDSACASA-N
Compound name
tert-butyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

867
Patents

237.13649 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.143766 155.8
[M+Na]+ 260.125708 161.3
[M-H]- 236.129214 157.5
[M+NH4]+ 255.170313 172.4
[M+K]+ 276.099648 159.7
[M+H-H2O]+ 220.133750 149.9
[M+HCOO]- 282.134691 175.2
[M+CH3COO]- 296.150341 192.3
[M+Na-2H]- 258.111156 158.2
[M]+ 237.13594142 155.6
[M]- 237.13703858 155.6
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