CID 3065173

Brn 4560717

Structural Information

Molecular Formula
C24H18N2O2S
SMILES
C1=CC=C(C=C1)C2=CC(=NC(=N2)SC(C3=CC=CC=C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H18N2O2S/c27-23(28)22(19-14-8-3-9-15-19)29-24-25-20(17-10-4-1-5-11-17)16-21(26-24)18-12-6-2-7-13-18/h1-16,22H,(H,27,28)
InChIKey
UOCSVAUOPSJADG-UHFFFAOYSA-N
Compound name
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1089 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11618 193.5
[M+Na]+ 421.09812 199.5
[M-H]- 397.10162 201.7
[M+NH4]+ 416.14272 200.2
[M+K]+ 437.07206 191.6
[M+H-H2O]+ 381.10616 182.2
[M+HCOO]- 443.10710 206.5
[M+CH3COO]- 457.12275 201.5
[M+Na-2H]- 419.08357 195.1
[M]+ 398.10835 193.3
[M]- 398.10945 193.3
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.