CID 376875

Nsc657995

Structural Information

Molecular Formula
C20H18N4O4S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C=C3)O)OC)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C20H18N4O4S/c1-10-16-17(11-7-8-14(26)15(9-11)28-2)29-20(21)22-18(16)24(23-10)19(27)12-5-3-4-6-13(12)25/h3-9,17,25-26H,1-2H3,(H2,21,22)
InChIKey
UVLQPYUTFKQYTA-UHFFFAOYSA-N
Compound name
[6-amino-4-(4-hydroxy-3-methoxyphenyl)-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

410.1049 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11218 195.7
[M+Na]+ 433.09412 205.1
[M-H]- 409.09762 201.0
[M+NH4]+ 428.13872 204.1
[M+K]+ 449.06806 198.6
[M+H-H2O]+ 393.10216 187.1
[M+HCOO]- 455.10310 206.9
[M+CH3COO]- 469.11875 204.2
[M+Na-2H]- 431.07957 193.7
[M]+ 410.10435 198.4
[M]- 410.10545 198.4
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.