CID 37327

Brn 0555273

Structural Information

Molecular Formula
C18H18N2OS
SMILES
CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1CC4=CC=CC=C4
InChI
InChI=1S/C18H18N2OS/c1-12-19-17-16(14-9-5-6-10-15(14)22-17)18(21)20(12)11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3
InChIKey
QSGMEISBFXSSOU-UHFFFAOYSA-N
Compound name
3-benzyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.11398 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12126 170.7
[M+Na]+ 333.10320 181.9
[M-H]- 309.10670 177.3
[M+NH4]+ 328.14780 187.8
[M+K]+ 349.07714 175.2
[M+H-H2O]+ 293.11124 162.8
[M+HCOO]- 355.11218 185.7
[M+CH3COO]- 369.12783 182.5
[M+Na-2H]- 331.08865 173.2
[M]+ 310.11343 174.0
[M]- 310.11453 174.0
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