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[3,4-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]+ 259.06481 155.1
[M+Na]+ 281.04675 168.4
[M-H]- 257.05025 156.6
[M+NH4]+ 276.09135 169.3
[M+K]+ 297.02069 160.2
[M+H-H2O]+ 241.05479 147.6
[M+HCOO]- 303.05573 169.8
[M+CH3COO]- 317.07138 166.9
[M+Na-2H]- 279.03220 159.2
[M]+ 258.05698 156.7
[M]- 258.05808 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.