CID 403617

Nsc718673

Structural Information

Molecular Formula
C12H17N5O3S
SMILES
CCC(C(=O)N)SC1=NC=NC2=C1C=NN2COCCO
InChI
InChI=1S/C12H17N5O3S/c1-2-9(10(13)19)21-12-8-5-16-17(7-20-4-3-18)11(8)14-6-15-12/h5-6,9,18H,2-4,7H2,1H3,(H2,13,19)
InChIKey
QWRYTDWZTQSBCW-UHFFFAOYSA-N
Compound name
2-[1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.10522 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11250 168.1
[M+Na]+ 334.09444 176.8
[M-H]- 310.09794 166.4
[M+NH4]+ 329.13904 179.9
[M+K]+ 350.06838 172.8
[M+H-H2O]+ 294.10248 160.1
[M+HCOO]- 356.10342 181.3
[M+CH3COO]- 370.11907 203.4
[M+Na-2H]- 332.07989 169.4
[M]+ 311.10467 174.0
[M]- 311.10577 174.0
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

No patent data available for this compound.