CID 210053

20886-99-1

Structural Information

Molecular Formula
C16H22N4OS
SMILES
CN1CCN(CC1)CC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2
InChI
InChI=1S/C16H22N4OS/c1-19-6-8-20(9-7-19)10-13-17-15(21)14-11-4-2-3-5-12(11)22-16(14)18-13/h2-10H2,1H3,(H,17,18,21)
InChIKey
NLALUFJVBQSALB-UHFFFAOYSA-N
Compound name
2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.15143 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15871 173.8
[M+Na]+ 341.14065 182.4
[M-H]- 317.14415 175.2
[M+NH4]+ 336.18525 186.8
[M+K]+ 357.11459 175.5
[M+H-H2O]+ 301.14869 165.0
[M+HCOO]- 363.14963 181.1
[M+CH3COO]- 377.16528 182.6
[M+Na-2H]- 339.12610 173.8
[M]+ 318.15088 171.5
[M]- 318.15198 171.5
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

patents stripe