CID 2384496

568543-67-9

Structural Information

Molecular Formula
C12H11N3OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CC#N
InChI
InChI=1S/C12H11N3OS/c13-6-5-9-14-11(16)10-7-3-1-2-4-8(7)17-12(10)15-9/h1-5H2,(H,14,15,16)
InChIKey
YPKBUEITHNRGGF-UHFFFAOYSA-N
Compound name
2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.06229 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06957 156.7
[M+Na]+ 268.05151 170.0
[M-H]- 244.05501 158.1
[M+NH4]+ 263.09611 173.8
[M+K]+ 284.02545 162.2
[M+H-H2O]+ 228.05955 144.0
[M+HCOO]- 290.06049 167.6
[M+CH3COO]- 304.07614 167.2
[M+Na-2H]- 266.03696 159.8
[M]+ 245.06174 153.0
[M]- 245.06284 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.