CID 2736307

4-[(4,6-dimethylpyrimidin-2-yl)thio]phenol

Structural Information

Molecular Formula
C12H12N2OS
SMILES
CC1=CC(=NC(=N1)SC2=CC=C(C=C2)O)C
InChI
InChI=1S/C12H12N2OS/c1-8-7-9(2)14-12(13-8)16-11-5-3-10(15)4-6-11/h3-7,15H,1-2H3
InChIKey
FBCAKJCKGFHPEQ-UHFFFAOYSA-N
Compound name
4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

232.06703 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.074306 149.1
[M+Na]+ 255.056248 159.4
[M-H]- 231.059754 152.8
[M+NH4]+ 250.100853 164.8
[M+K]+ 271.030188 154.1
[M+H-H2O]+ 215.064290 141.5
[M+HCOO]- 277.065231 165.2
[M+CH3COO]- 291.080881 161.5
[M+Na-2H]- 253.041696 152.6
[M]+ 232.06648142 151.4
[M]- 232.06757858 151.4
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

patents stripe