CID 445993

Tyrosinal

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1=CC(=CC=C1C[C@@H](C=O)N)O
InChI
InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1
InChIKey
DXGAIOIQACHYRK-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-hydroxyphenyl)propanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

15078
Patents

165.07898 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 134.3
[M+Na]+ 188.068198 141.3
[M-H]- 164.071704 136.3
[M+NH4]+ 183.112803 153.7
[M+K]+ 204.042138 139.0
[M+H-H2O]+ 148.076240 128.6
[M+HCOO]- 210.077181 157.4
[M+CH3COO]- 224.092831 178.1
[M+Na-2H]- 186.053646 139.2
[M]+ 165.07843142 132.4
[M]- 165.07952858 132.4
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