CID 376458

Nsc657372

Structural Information

Molecular Formula
C20H17ClN4OS
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC=C(C=C3)Cl)C(=O)CC4=CC=CC=C4
InChI
InChI=1S/C20H17ClN4OS/c1-12-17-18(14-7-9-15(21)10-8-14)27-20(22)23-19(17)25(24-12)16(26)11-13-5-3-2-4-6-13/h2-10,18H,11H2,1H3,(H2,22,23)
InChIKey
LIVCFUJUIVQBNZ-UHFFFAOYSA-N
Compound name
1-[6-amino-4-(4-chlorophenyl)-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

396.08115 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08843 192.5
[M+Na]+ 419.07037 202.9
[M-H]- 395.07387 199.5
[M+NH4]+ 414.11497 203.7
[M+K]+ 435.04431 194.5
[M+H-H2O]+ 379.07841 183.4
[M+HCOO]- 441.07935 201.7
[M+CH3COO]- 455.09500 201.9
[M+Na-2H]- 417.05582 191.2
[M]+ 396.08060 195.9
[M]- 396.08170 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.