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 152.1
[M+Na]+ 268.05151 164.7
[M+NH4]+ 263.09611 157.5
[M+K]+ 284.02545 154.4
[M-H]- 244.05501 146.4
[M+Na-2H]- 266.03696 154.1
[M]+ 245.06174 151.9
[M]- 245.06284 151.9
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.