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

18
Patents

232.06703 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07431 149.1
[M+Na]+ 255.05625 159.4
[M-H]- 231.05975 152.8
[M+NH4]+ 250.10085 164.8
[M+K]+ 271.03019 154.1
[M+H-H2O]+ 215.06429 141.5
[M+HCOO]- 277.06523 165.2
[M+CH3COO]- 291.08088 161.5
[M+Na-2H]- 253.04170 152.6
[M]+ 232.06648 151.4
[M]- 232.06758 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