CID 358951

Nsc619118

Structural Information

Molecular Formula
C19H23N5O3S
SMILES
CS(=O)(=O)C1=NC(=C2C=NN(C2=N1)C3CCCCO3)NCCC4=CC=CC=C4
InChI
InChI=1S/C19H23N5O3S/c1-28(25,26)19-22-17(20-11-10-14-7-3-2-4-8-14)15-13-21-24(18(15)23-19)16-9-5-6-12-27-16/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,20,22,23)
InChIKey
XTPJFENNTYBSAT-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-1-(oxan-2-yl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.15216 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15944 193.3
[M+Na]+ 424.14138 201.4
[M-H]- 400.14488 199.5
[M+NH4]+ 419.18598 200.2
[M+K]+ 440.11532 196.2
[M+H-H2O]+ 384.14942 183.2
[M+HCOO]- 446.15036 204.6
[M+CH3COO]- 460.16601 201.8
[M+Na-2H]- 422.12683 196.8
[M]+ 401.15161 195.8
[M]- 401.15271 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.