CID 624189

Acetic acid, ((4,6-diphenyl-2-pyrimidinyl)thio)-

Structural Information

Molecular Formula
C18H14N2O2S
SMILES
C1=CC=C(C=C1)C2=CC(=NC(=N2)SCC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H14N2O2S/c21-17(22)12-23-18-19-15(13-7-3-1-4-8-13)11-16(20-18)14-9-5-2-6-10-14/h1-11H,12H2,(H,21,22)
InChIKey
HNDJKKMMGOVARH-UHFFFAOYSA-N
Compound name
2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0776 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08488 172.4
[M+Na]+ 345.06682 188.5
[M+NH4]+ 340.11142 180.4
[M+K]+ 361.04076 178.3
[M-H]- 321.07032 178.0
[M+Na-2H]- 343.05227 183.3
[M]+ 322.07705 176.9
[M]- 322.07815 176.9
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.