CID 44580882

Chembl523061

Structural Information

Molecular Formula
C13H13N3OS
SMILES
CC1=C(N=C(N=C1N)SC)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H13N3OS/c1-8-10(15-13(18-2)16-12(8)14)11(17)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,14,15,16)
InChIKey
HOYRYYGERKXCBM-UHFFFAOYSA-N
Compound name
(6-amino-5-methyl-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.07794 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08522 157.3
[M+Na]+ 282.06716 166.7
[M-H]- 258.07066 161.7
[M+NH4]+ 277.11176 171.8
[M+K]+ 298.04110 161.4
[M+H-H2O]+ 242.07520 149.0
[M+HCOO]- 304.07614 174.0
[M+CH3COO]- 318.09179 197.8
[M+Na-2H]- 280.05261 159.2
[M]+ 259.07739 158.8
[M]- 259.07849 158.8
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.