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

22
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 192.8
[M+Na]+ 415.10467 205.0
[M-H]- 391.10817 194.7
[M+NH4]+ 410.14927 201.6
[M+K]+ 431.07861 198.5
[M+H-H2O]+ 375.11271 185.1
[M+HCOO]- 437.11365 204.5
[M+CH3COO]- 451.12930 214.4
[M+Na-2H]- 413.09012 194.0
[M]+ 392.11490 201.2
[M]- 392.11600 201.2
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