CID 396575

Nsc703064

Structural Information

Molecular Formula
C19H21N7OS
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2C=NN3CC4=CN(N=N4)CCCCO
InChI
InChI=1S/C19H21N7OS/c27-9-5-4-8-25-11-16(23-24-25)12-26-18-17(10-22-26)19(21-14-20-18)28-13-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,27H,4-5,8-9,12-13H2
InChIKey
JKAPMTFJFBHHBU-UHFFFAOYSA-N
Compound name
4-[4-[(4-benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.15283 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.16011 190.0
[M+Na]+ 418.14205 201.4
[M-H]- 394.14555 192.2
[M+NH4]+ 413.18665 196.8
[M+K]+ 434.11599 193.3
[M+H-H2O]+ 378.15009 179.6
[M+HCOO]- 440.15103 201.9
[M+CH3COO]- 454.16668 198.6
[M+Na-2H]- 416.12750 189.9
[M]+ 395.15228 196.6
[M]- 395.15338 196.6
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

No patent data available for this compound.