CID 76331668

948575-58-4

Structural Information

Molecular Formula
C6H3N5OS
SMILES
C1=C(C2=NC(=S)NC(=O)N2N1)C#N
InChI
InChI=1S/C6H3N5OS/c7-1-3-2-8-11-4(3)9-5(13)10-6(11)12/h2,8H,(H,10,12,13)
InChIKey
LBSVKEIPYJUYII-UHFFFAOYSA-N
Compound name
4-oxo-2-sulfanylidene-6H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

193.00583 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.01311 140.9
[M+Na]+ 215.99505 155.5
[M-H]- 191.99855 138.5
[M+NH4]+ 211.03965 155.7
[M+K]+ 231.96899 149.9
[M+H-H2O]+ 176.00309 127.3
[M+HCOO]- 238.00403 152.2
[M+CH3COO]- 252.01968 151.8
[M+Na-2H]- 213.98050 144.5
[M]+ 193.00528 136.9
[M]- 193.00638 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe