CID 376468

Nsc657382

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C=C3)O)OC)C(=O)CC4=CC=CC=C4
InChI
InChI=1S/C21H20N4O3S/c1-12-18-19(14-8-9-15(26)16(11-14)28-2)29-21(22)23-20(18)25(24-12)17(27)10-13-6-4-3-5-7-13/h3-9,11,19,26H,10H2,1-2H3,(H2,22,23)
InChIKey
FLXXMSSPZPMSQN-UHFFFAOYSA-N
Compound name
1-[6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13288 196.7
[M+Na]+ 431.11482 205.8
[M-H]- 407.11832 202.8
[M+NH4]+ 426.15942 205.8
[M+K]+ 447.08876 199.0
[M+H-H2O]+ 391.12286 187.5
[M+HCOO]- 453.12380 209.0
[M+CH3COO]- 467.13945 205.4
[M+Na-2H]- 429.10027 195.0
[M]+ 408.12505 199.7
[M]- 408.12615 199.7
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.