CID 44580883

Chembl495764

Structural Information

Molecular Formula
C13H15N3OS
SMILES
CC1=C(N=C(N=C1N)SC)C(C2=CC=CC=C2)O
InChI
InChI=1S/C13H15N3OS/c1-8-10(15-13(18-2)16-12(8)14)11(17)9-6-4-3-5-7-9/h3-7,11,17H,1-2H3,(H2,14,15,16)
InChIKey
OGDCMUYRMWDFRR-UHFFFAOYSA-N
Compound name
(6-amino-5-methyl-2-methylsulfanylpyrimidin-4-yl)-phenylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.0936 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10088 158.1
[M+Na]+ 284.08282 166.6
[M-H]- 260.08632 161.0
[M+NH4]+ 279.12742 171.8
[M+K]+ 300.05676 161.1
[M+H-H2O]+ 244.09086 150.0
[M+HCOO]- 306.09180 173.1
[M+CH3COO]- 320.10745 196.2
[M+Na-2H]- 282.06827 159.6
[M]+ 261.09305 158.5
[M]- 261.09415 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.