CID 2872399

Pth-tyrosine

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
C1=CC=C(C=C1)N2C(=O)C(NC2=S)CC3=CC=C(C=C3)O
InChI
InChI=1S/C16H14N2O2S/c19-13-8-6-11(7-9-13)10-14-15(20)18(16(21)17-14)12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,17,21)
InChIKey
LCFDDJINTNHAEQ-UHFFFAOYSA-N
Compound name
5-[(4-hydroxyphenyl)methyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

30
Patents

298.0776 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08488 168.1
[M+Na]+ 321.06682 177.0
[M-H]- 297.07032 173.3
[M+NH4]+ 316.11142 181.8
[M+K]+ 337.04076 169.6
[M+H-H2O]+ 281.07486 160.4
[M+HCOO]- 343.07580 181.6
[M+CH3COO]- 357.09145 178.6
[M+Na-2H]- 319.05227 166.4
[M]+ 298.07705 166.2
[M]- 298.07815 166.2
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