CID 514186

Tyrosine o-sulfate

Structural Information

Molecular Formula
C9H11NO6S
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O
InChI
InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1
InChIKey
CIQHWLTYGMYQQR-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

279
References

2776
Patents

261.0307 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03798 152.3
[M+Na]+ 284.01992 158.4
[M-H]- 260.02342 152.7
[M+NH4]+ 279.06452 166.9
[M+K]+ 299.99386 156.0
[M+H-H2O]+ 244.02796 146.3
[M+HCOO]- 306.02890 167.0
[M+CH3COO]- 320.04455 188.1
[M+Na-2H]- 282.00537 154.3
[M]+ 261.03015 153.8
[M]- 261.03125 153.8
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