CID 135499879

319491-68-4

Structural Information

Molecular Formula
C18H23N5O4S
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N)OCCC)C
InChI
InChI=1S/C18H23N5O4S/c1-4-6-13-15-16(23(3)22-13)18(24)21-17(20-15)12-10-11(28(19,25)26)7-8-14(12)27-9-5-2/h7-8,10H,4-6,9H2,1-3H3,(H2,19,25,26)(H,20,21,24)
InChIKey
WQAFYWMRZOZKJD-UHFFFAOYSA-N
Compound name
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

5
Patents

405.14706 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15434 198.0
[M+Na]+ 428.13628 209.6
[M-H]- 404.13978 200.5
[M+NH4]+ 423.18088 206.4
[M+K]+ 444.11022 202.6
[M+H-H2O]+ 388.14432 189.6
[M+HCOO]- 450.14526 211.1
[M+CH3COO]- 464.16091 221.9
[M+Na-2H]- 426.12173 198.9
[M]+ 405.14651 205.4
[M]- 405.14761 205.4
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