CID 94331

6739-31-7

Structural Information

Molecular Formula
C11H15NO4
SMILES
C[C@](CC1=CC(=C(C=C1)O)OC)(C(=O)O)N
InChI
InChI=1S/C11H15NO4/c1-11(12,10(14)15)6-7-3-4-8(13)9(5-7)16-2/h3-5,13H,6,12H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKey
BQHWFYPBSKGBMV-NSHDSACASA-N
Compound name
(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

16
Patents

225.10011 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.10739 149.1
[M+Na]+ 248.08933 155.9
[M-H]- 224.09283 149.9
[M+NH4]+ 243.13393 165.6
[M+K]+ 264.06327 154.0
[M+H-H2O]+ 208.09737 143.6
[M+HCOO]- 270.09831 168.8
[M+CH3COO]- 284.11396 187.7
[M+Na-2H]- 246.07478 152.7
[M]+ 225.09956 148.9
[M]- 225.10066 148.9
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