CID 135496216

139756-22-2

Structural Information

Molecular Formula
C17H19ClN4O4S
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)Cl)OCC)C
InChI
InChI=1S/C17H19ClN4O4S/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,(H,19,20,23)
InChIKey
RVVOSOSBFSYZDM-UHFFFAOYSA-N
Compound name
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

410.08154 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.08882 195.0
[M+Na]+ 433.07076 208.5
[M-H]- 409.07426 198.2
[M+NH4]+ 428.11536 204.8
[M+K]+ 449.04470 201.1
[M+H-H2O]+ 393.07880 187.3
[M+HCOO]- 455.07974 203.4
[M+CH3COO]- 469.09539 217.7
[M+Na-2H]- 431.05621 195.9
[M]+ 410.08099 205.6
[M]- 410.08209 205.6
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