CID 443586

(s)-3,5-dihydroxyphenylglycine

Structural Information

Molecular Formula
C8H9NO4
SMILES
C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
InChIKey
HOOWCUZPEFNHDT-ZETCQYMHSA-N
Compound name
(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1270
References

3026
Patents

183.05316 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 136.5
[M+Na]+ 206.042378 143.5
[M-H]- 182.045884 136.2
[M+NH4]+ 201.086983 153.7
[M+K]+ 222.016318 141.4
[M+H-H2O]+ 166.050420 131.2
[M+HCOO]- 228.051361 156.2
[M+CH3COO]- 242.067011 176.9
[M+Na-2H]- 204.027826 138.9
[M]+ 183.05261142 133.1
[M]- 183.05370858 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.