CID 376877

Nsc657997

Structural Information

Molecular Formula
C21H20N4O4S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C=C3)OC)OC)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C21H20N4O4S/c1-11-17-18(12-8-9-15(28-2)16(10-12)29-3)30-21(22)23-19(17)25(24-11)20(27)13-6-4-5-7-14(13)26/h4-10,18,26H,1-3H3,(H2,22,23)
InChIKey
KOAOKQRQOBUGNE-UHFFFAOYSA-N
Compound name
[6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-(2-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1205 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12778 200.3
[M+Na]+ 447.10972 209.7
[M-H]- 423.11322 206.7
[M+NH4]+ 442.15432 208.8
[M+K]+ 463.08366 203.8
[M+H-H2O]+ 407.11776 191.2
[M+HCOO]- 469.11870 212.7
[M+CH3COO]- 483.13435 209.0
[M+Na-2H]- 445.09517 198.1
[M]+ 424.11995 205.0
[M]- 424.12105 205.0
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.