CID 135618188

33081-08-2

Structural Information

Molecular Formula
C10H14N2OS
SMILES
CSC1=NC2=C(CCCCC2)C(=O)N1
InChI
InChI=1S/C10H14N2OS/c1-14-10-11-8-6-4-2-3-5-7(8)9(13)12-10/h2-6H2,1H3,(H,11,12,13)
InChIKey
KJPBRFUDKKJUHJ-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.08269 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08997 142.4
[M+Na]+ 233.07191 148.7
[M-H]- 209.07541 143.9
[M+NH4]+ 228.11651 158.5
[M+K]+ 249.04585 149.0
[M+H-H2O]+ 193.07995 135.8
[M+HCOO]- 255.08089 154.4
[M+CH3COO]- 269.09654 153.2
[M+Na-2H]- 231.05736 145.7
[M]+ 210.08214 138.4
[M]- 210.08324 138.4
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

No patent data available for this compound.