CID 3021382

Brn 4467885

Structural Information

Molecular Formula
C12H11ClN2OS
SMILES
CC1=C(C=C(C=C1)Cl)N2C(=O)C=CN=C2SC
InChI
InChI=1S/C12H11ClN2OS/c1-8-3-4-9(13)7-10(8)15-11(16)5-6-14-12(15)17-2/h3-7H,1-2H3
InChIKey
OUGOGFFZRZJMNH-UHFFFAOYSA-N
Compound name
3-(5-chloro-2-methylphenyl)-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.02808 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.03536 153.5
[M+Na]+ 289.01730 165.9
[M-H]- 265.02080 158.8
[M+NH4]+ 284.06190 169.6
[M+K]+ 304.99124 159.5
[M+H-H2O]+ 249.02534 146.4
[M+HCOO]- 311.02628 166.6
[M+CH3COO]- 325.04193 166.5
[M+Na-2H]- 287.00275 156.2
[M]+ 266.02753 159.2
[M]- 266.02863 159.2
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.