CID 159657

3-methyltyrosine zwitterion

Structural Information

Molecular Formula
C10H13NO3
SMILES
CC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O
InChI
InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1
InChIKey
MQHLULPKDLJASZ-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-hydroxy-3-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

545
Patents

195.08954 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09682 142.4
[M+Na]+ 218.07876 149.1
[M-H]- 194.08226 143.2
[M+NH4]+ 213.12336 160.0
[M+K]+ 234.05270 146.8
[M+H-H2O]+ 178.08680 136.8
[M+HCOO]- 240.08774 162.8
[M+CH3COO]- 254.10339 183.0
[M+Na-2H]- 216.06421 144.2
[M]+ 195.08899 140.2
[M]- 195.09009 140.2
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