CID 376867

Nsc657986

Structural Information

Molecular Formula
C20H19N5O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C=C3)OC)OC)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C20H19N5O3S/c1-11-16-17(13-4-5-14(27-2)15(10-13)28-3)29-20(21)23-18(16)25(24-11)19(26)12-6-8-22-9-7-12/h4-10,17H,1-3H3,(H2,21,23)
InChIKey
YRLAITACTMMMCU-UHFFFAOYSA-N
Compound name
[6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-pyridin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.12085 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12813 197.1
[M+Na]+ 432.11007 207.1
[M-H]- 408.11357 203.5
[M+NH4]+ 427.15467 205.5
[M+K]+ 448.08401 200.9
[M+H-H2O]+ 392.11811 187.1
[M+HCOO]- 454.11905 209.9
[M+CH3COO]- 468.13470 206.1
[M+Na-2H]- 430.09552 196.0
[M]+ 409.12030 201.9
[M]- 409.12140 201.9
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.