CID 399613

Nsc710510

Structural Information

Molecular Formula
C18H19N7O2S
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2C=NN3CC4=CN=NN4COCCO
InChI
InChI=1S/C18H19N7O2S/c26-6-7-27-13-25-15(8-21-23-25)10-24-17-16(9-22-24)18(20-12-19-17)28-11-14-4-2-1-3-5-14/h1-5,8-9,12,26H,6-7,10-11,13H2
InChIKey
UOJLLMJLQIYHCM-UHFFFAOYSA-N
Compound name
2-[[5-[(4-benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.13208 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13936 188.4
[M+Na]+ 420.12130 199.8
[M-H]- 396.12480 190.8
[M+NH4]+ 415.16590 195.0
[M+K]+ 436.09524 192.5
[M+H-H2O]+ 380.12934 178.1
[M+HCOO]- 442.13028 200.8
[M+CH3COO]- 456.14593 197.1
[M+Na-2H]- 418.10675 189.0
[M]+ 397.13153 195.9
[M]- 397.13263 195.9
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.