CID 135566412

5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide

Structural Information

Molecular Formula
C15H19N5O4S2
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(SC(=C3)S(=O)(=O)N)OCC)C
InChI
InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)
InChIKey
FENWRHVHBZQJGW-UHFFFAOYSA-N
Compound name
5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

167
Patents

397.08786 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09514 191.8
[M+Na]+ 420.07708 204.7
[M-H]- 396.08058 195.0
[M+NH4]+ 415.12168 203.1
[M+K]+ 436.05102 198.0
[M+H-H2O]+ 380.08512 186.3
[M+HCOO]- 442.08606 201.9
[M+CH3COO]- 456.10171 217.1
[M+Na-2H]- 418.06253 190.2
[M]+ 397.08731 200.3
[M]- 397.08841 200.3
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