CID 3073765

Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1h)-one, 6-phenyl-

Structural Information

Molecular Formula
C13H8N4OS
SMILES
C1=CC=C(C=C1)C2=CSC3=NC4=C(C=NN4)C(=O)N23
InChI
InChI=1S/C13H8N4OS/c18-12-9-6-14-16-11(9)15-13-17(12)10(7-19-13)8-4-2-1-3-5-8/h1-7H,(H,14,16)
InChIKey
CKSHJSWOXJXFPI-UHFFFAOYSA-N
Compound name
12-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.04187 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.04915 156.1
[M+Na]+ 291.03109 171.7
[M-H]- 267.03459 161.1
[M+NH4]+ 286.07569 173.7
[M+K]+ 307.00503 164.9
[M+H-H2O]+ 251.03913 149.3
[M+HCOO]- 313.04007 174.1
[M+CH3COO]- 327.05572 169.7
[M+Na-2H]- 289.01654 160.9
[M]+ 268.04132 162.1
[M]- 268.04242 162.1
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.