CID 3003860

Nsc173103

Structural Information

Molecular Formula
C6H4N4O2S
SMILES
C1=C(C2=NC=NC(=S)N2N1)C(=O)O
InChI
InChI=1S/C6H4N4O2S/c11-5(12)3-1-9-10-4(3)7-2-8-6(10)13/h1-2,9H,(H,11,12)
InChIKey
ULKOJSPDNZLAJK-UHFFFAOYSA-N
Compound name
4-sulfanylidene-6H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

196.0055 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.01278 136.7
[M+Na]+ 218.99472 149.7
[M-H]- 194.99822 135.1
[M+NH4]+ 214.03932 153.3
[M+K]+ 234.96866 144.8
[M+H-H2O]+ 179.00276 130.5
[M+HCOO]- 241.00370 151.0
[M+CH3COO]- 255.01935 149.4
[M+Na-2H]- 216.98017 141.1
[M]+ 196.00495 139.0
[M]- 196.00605 139.0
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

No patent data available for this compound.