CID 2880291

Brn 5985824

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CC1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)N)CC4=CC=CC=C4
InChI
InChI=1S/C18H19N3OS/c1-11-7-8-14-13(9-11)16-17(23-14)20-15(21(19)18(16)22)10-12-5-3-2-4-6-12/h2-6,11H,7-10,19H2,1H3
InChIKey
SXGXQWUYLLEZRJ-UHFFFAOYSA-N
Compound name
3-amino-2-benzyl-6-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

0
Patents

325.12488 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 173.8
[M+Na]+ 348.11410 188.9
[M+NH4]+ 343.15870 183.2
[M+K]+ 364.08804 180.1
[M-H]- 324.11760 179.2
[M+Na-2H]- 346.09955 180.6
[M]+ 325.12433 178.1
[M]- 325.12543 178.1
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.