CID 3011864

1,8-diphenyl-7-thioxo-6h-[1,2,4]triazolo[[?]]pyrazolo[[?]]pyrimidin-4-one

Structural Information

Molecular Formula
C18H12N6OS
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)N4C(=N3)N(C(=S)N4)C5=CC=CC=C5
InChI
InChI=1S/C18H12N6OS/c25-16-14-11-19-23(13-9-5-2-6-10-13)15(14)20-17-22(18(26)21-24(16)17)12-7-3-1-4-8-12/h1-11H,(H,21,26)
InChIKey
WUQGPIKCKZGHOK-UHFFFAOYSA-N
Compound name
6,10-diphenyl-11-sulfanylidene-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0793 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08658 183.6
[M+Na]+ 383.06852 200.0
[M-H]- 359.07202 189.7
[M+NH4]+ 378.11312 194.5
[M+K]+ 399.04246 190.2
[M+H-H2O]+ 343.07656 174.8
[M+HCOO]- 405.07750 198.4
[M+CH3COO]- 419.09315 194.8
[M+Na-2H]- 381.05397 185.9
[M]+ 360.07875 189.4
[M]- 360.07985 189.4
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.