CID 3070920

87125-99-3

Structural Information

Molecular Formula
C20H18N2O3S
SMILES
CC1=CC(=NC(=N1)SC(C2=CC=CC=C2)C(=O)O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H18N2O3S/c1-13-12-17(14-8-10-16(25-2)11-9-14)22-20(21-13)26-18(19(23)24)15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,23,24)
InChIKey
OAPBYYJLNHQZCG-UHFFFAOYSA-N
Compound name
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.10382 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.111096 184.8
[M+Na]+ 389.093038 191.9
[M-H]- 365.096544 190.7
[M+NH4]+ 384.137643 193.8
[M+K]+ 405.066978 186.0
[M+H-H2O]+ 349.101080 174.8
[M+HCOO]- 411.102021 198.1
[M+CH3COO]- 425.117671 212.9
[M+Na-2H]- 387.078486 185.2
[M]+ 366.10327142 188.0
[M]- 366.10436858 188.0
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.