CID 376460

Nsc657374

Structural Information

Molecular Formula
C20H18N4O2S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC=C(C=C3)O)C(=O)CC4=CC=CC=C4
InChI
InChI=1S/C20H18N4O2S/c1-12-17-18(14-7-9-15(25)10-8-14)27-20(21)22-19(17)24(23-12)16(26)11-13-5-3-2-4-6-13/h2-10,18,25H,11H2,1H3,(H2,21,22)
InChIKey
KZIIHHQRCNRCIL-UHFFFAOYSA-N
Compound name
1-[6-amino-4-(4-hydroxyphenyl)-3-methyl-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

378.11505 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12233 188.8
[M+Na]+ 401.10427 197.9
[M-H]- 377.10777 194.7
[M+NH4]+ 396.14887 199.0
[M+K]+ 417.07821 190.5
[M+H-H2O]+ 361.11231 179.7
[M+HCOO]- 423.11325 201.3
[M+CH3COO]- 437.12890 197.8
[M+Na-2H]- 399.08972 188.0
[M]+ 378.11450 189.7
[M]- 378.11560 189.7
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.