CID 376464

Nsc657378

Structural Information

Molecular Formula
C22H23N5OS
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC=C(C=C3)N(C)C)C(=O)CC4=CC=CC=C4
InChI
InChI=1S/C22H23N5OS/c1-14-19-20(16-9-11-17(12-10-16)26(2)3)29-22(23)24-21(19)27(25-14)18(28)13-15-7-5-4-6-8-15/h4-12,20H,13H2,1-3H3,(H2,23,24)
InChIKey
LSAHWHZGKYTPTJ-UHFFFAOYSA-N
Compound name
1-[6-amino-4-[4-(dimethylamino)phenyl]-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

405.16232 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.16960 197.7
[M+Na]+ 428.15154 205.7
[M-H]- 404.15504 205.9
[M+NH4]+ 423.19614 207.8
[M+K]+ 444.12548 199.3
[M+H-H2O]+ 388.15958 187.5
[M+HCOO]- 450.16052 212.2
[M+CH3COO]- 464.17617 206.6
[M+Na-2H]- 426.13699 196.4
[M]+ 405.16177 200.1
[M]- 405.16287 200.1
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.