CID 136033855

1204298-46-3

Structural Information

Molecular Formula
C12H10N4OS
SMILES
C1=CC=C(C=C1)CN2C3=C(C=N2)C(=O)NC(=S)N3
InChI
InChI=1S/C12H10N4OS/c17-11-9-6-13-16(10(9)14-12(18)15-11)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,17,18)
InChIKey
ZSUNRRTZKNVOAM-UHFFFAOYSA-N
Compound name
1-benzyl-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.05753 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.064806 155.1
[M+Na]+ 281.046748 168.4
[M-H]- 257.050254 156.6
[M+NH4]+ 276.091353 169.3
[M+K]+ 297.020688 160.2
[M+H-H2O]+ 241.054790 147.6
[M+HCOO]- 303.055731 169.8
[M+CH3COO]- 317.071381 166.9
[M+Na-2H]- 279.032196 159.2
[M]+ 258.05698142 156.7
[M]- 258.05807858 156.7
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.