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]+ 367.11110 184.8
[M+Na]+ 389.09304 191.9
[M-H]- 365.09654 190.7
[M+NH4]+ 384.13764 193.8
[M+K]+ 405.06698 186.0
[M+H-H2O]+ 349.10108 174.8
[M+HCOO]- 411.10202 198.1
[M+CH3COO]- 425.11767 212.9
[M+Na-2H]- 387.07849 185.2
[M]+ 366.10327 188.0
[M]- 366.10437 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.