CID 376855

Nsc657974

Structural Information

Molecular Formula
C21H19ClN4O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C=C3)OC)OC)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H19ClN4O3S/c1-11-17-18(13-6-9-15(28-2)16(10-13)29-3)30-21(23)24-19(17)26(25-11)20(27)12-4-7-14(22)8-5-12/h4-10,18H,1-3H3,(H2,23,24)
InChIKey
OCCVKIPVCAFJRA-UHFFFAOYSA-N
Compound name
[6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.08664 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09392 203.7
[M+Na]+ 465.07586 214.5
[M-H]- 441.07936 211.3
[M+NH4]+ 460.12046 213.2
[M+K]+ 481.04980 207.5
[M+H-H2O]+ 425.08390 194.7
[M+HCOO]- 487.08484 212.7
[M+CH3COO]- 501.10049 212.8
[M+Na-2H]- 463.06131 201.0
[M]+ 442.08609 210.9
[M]- 442.08719 210.9
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.