CID 11252961

H-l-tyr(propargyl)-oh

Structural Information

Molecular Formula
C12H13NO3
SMILES
C#CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C12H13NO3/c1-2-7-16-10-5-3-9(4-6-10)8-11(13)12(14)15/h1,3-6,11H,7-8,13H2,(H,14,15)/t11-/m0/s1
InChIKey
JSXMFBNJRFXRCX-NSHDSACASA-N
Compound name
(2S)-2-amino-3-(4-prop-2-ynoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

2933
Patents

219.08954 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 152.5
[M+Na]+ 242.078758 160.6
[M-H]- 218.082264 152.7
[M+NH4]+ 237.123363 167.4
[M+K]+ 258.052698 156.9
[M+H-H2O]+ 202.086800 140.3
[M+HCOO]- 264.087741 168.2
[M+CH3COO]- 278.103391 195.9
[M+Na-2H]- 240.064206 153.6
[M]+ 219.08899142 146.4
[M]- 219.09008858 146.4
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