CID 3078208

Brn 5986032

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)CC4=CC=CC=C4)N
InChI
InChI=1S/C18H19N3OS/c1-11-7-8-13-14(9-11)23-17-16(13)18(22)21(19)15(20-17)10-12-5-3-2-4-6-12/h2-6,11H,7-10,19H2,1H3
InChIKey
BEVAVGKMHIBLOQ-UHFFFAOYSA-N
Compound name
3-amino-2-benzyl-7-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 174.3
[M+Na]+ 348.11410 185.4
[M-H]- 324.11760 180.6
[M+NH4]+ 343.15870 190.4
[M+K]+ 364.08804 178.2
[M+H-H2O]+ 308.12214 166.5
[M+HCOO]- 370.12308 189.6
[M+CH3COO]- 384.13873 185.6
[M+Na-2H]- 346.09955 176.2
[M]+ 325.12433 176.5
[M]- 325.12543 176.5
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.