CID 4091939

3,7-dihydro-2-thio-4h-pyrrolo[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C6H5N3OS
SMILES
C1=CNC2=C1C(=O)NC(=S)N2
InChI
InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
InChIKey
QCZHCRBHXAFBDJ-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

167.01534 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.022616 129.5
[M+Na]+ 190.004558 142.6
[M-H]- 166.008064 127.8
[M+NH4]+ 185.049163 148.2
[M+K]+ 205.978498 136.0
[M+H-H2O]+ 150.012600 124.2
[M+HCOO]- 212.013541 144.4
[M+CH3COO]- 226.029191 142.6
[M+Na-2H]- 187.990006 134.5
[M]+ 167.01479142 128.8
[M]- 167.01588858 128.8
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

patents stripe