CID 135447056

372089-76-4

Structural Information

Molecular Formula
C17H21N5O4S
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N)OCC)C
InChI
InChI=1S/C17H21N5O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H2,18,24,25)(H,19,20,23)
InChIKey
RXDHCHRRVRQYRM-UHFFFAOYSA-N
Compound name
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1
Patents

391.13144 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13872 193.9
[M+Na]+ 414.12066 205.9
[M-H]- 390.12416 196.6
[M+NH4]+ 409.16526 202.9
[M+K]+ 430.09460 199.1
[M+H-H2O]+ 374.12870 185.7
[M+HCOO]- 436.12964 207.3
[M+CH3COO]- 450.14529 219.1
[M+Na-2H]- 412.10611 195.2
[M]+ 391.13089 201.0
[M]- 391.13199 201.0
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

patents stripe