CID 376462

Nsc657376

Structural Information

Molecular Formula
C21H20N4O2S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=CC=C3)OC)C(=O)CC4=CC=CC=C4
InChI
InChI=1S/C21H20N4O2S/c1-13-18-19(15-9-6-10-16(12-15)27-2)28-21(22)23-20(18)25(24-13)17(26)11-14-7-4-3-5-8-14/h3-10,12,19H,11H2,1-2H3,(H2,22,23)
InChIKey
KJLLWYMQZCLADK-UHFFFAOYSA-N
Compound name
1-[6-amino-4-(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

392.1307 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13798 193.6
[M+Na]+ 415.11992 202.7
[M-H]- 391.12342 200.6
[M+NH4]+ 410.16452 203.9
[M+K]+ 431.09386 195.8
[M+H-H2O]+ 375.12796 183.9
[M+HCOO]- 437.12890 207.3
[M+CH3COO]- 451.14455 202.8
[M+Na-2H]- 413.10537 192.5
[M]+ 392.13015 196.4
[M]- 392.13125 196.4
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.