CID 135489876

Nsc687605

Structural Information

Molecular Formula
C13H12N4S2
SMILES
CC1=NN(C2=C1C(=NC(=S)N2)SC)C3=CC=CC=C3
InChI
InChI=1S/C13H12N4S2/c1-8-10-11(14-13(18)15-12(10)19-2)17(16-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,15,18)
InChIKey
PRTWOCDVTSDRHR-UHFFFAOYSA-N
Compound name
3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[3,4-d]pyrimidine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05763 160.0
[M+Na]+ 311.03957 174.7
[M-H]- 287.04307 162.9
[M+NH4]+ 306.08417 174.7
[M+K]+ 327.01351 166.0
[M+H-H2O]+ 271.04761 153.5
[M+HCOO]- 333.04855 170.4
[M+CH3COO]- 347.06420 172.0
[M+Na-2H]- 309.02502 161.3
[M]+ 288.04980 164.5
[M]- 288.05090 164.5
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.