CID 135398509

Hs38

Structural Information

Molecular Formula
C14H12ClN5O2S
SMILES
CC(C(=O)N)SC1=NC2=C(C=NN2C3=CC(=CC=C3)Cl)C(=O)N1
InChI
InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)
InChIKey
NASYEGAVCTZSDO-UHFFFAOYSA-N
Compound name
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

349.04 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.04728 175.6
[M+Na]+ 372.02922 189.5
[M+NH4]+ 367.07382 181.5
[M+K]+ 388.00316 183.7
[M-H]- 348.03272 177.0
[M+Na-2H]- 370.01467 181.2
[M]+ 349.03945 178.5
[M]- 349.04055 178.5
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