CID 135565561

1357931-55-5

Structural Information

Molecular Formula
C17H20N4O5S
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)O)OCC)C
InChI
InChI=1S/C17H20N4O5S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(27(23,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,22)(H,23,24,25)
InChIKey
DFABUTFBIDMPKZ-UHFFFAOYSA-N
Compound name
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

392.11545 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12273 193.5
[M+Na]+ 415.10467 206.4
[M+NH4]+ 410.14927 196.8
[M+K]+ 431.07861 201.9
[M-H]- 391.10817 192.5
[M+Na-2H]- 413.09012 196.8
[M]+ 392.11490 195.3
[M]- 392.11600 195.3
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

patents stripe