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

2783
Patents

183.05316 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 136.5
[M+Na]+ 206.04238 143.5
[M-H]- 182.04588 136.2
[M+NH4]+ 201.08698 153.7
[M+K]+ 222.01632 141.4
[M+H-H2O]+ 166.05042 131.2
[M+HCOO]- 228.05136 156.2
[M+CH3COO]- 242.06701 176.9
[M+Na-2H]- 204.02783 138.9
[M]+ 183.05261 133.1
[M]- 183.05371 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

literature stripe

Patent stripe

patents stripe