CID 376465

Nsc657379

Structural Information

Molecular Formula
C20H18N4O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=C(C=C(C=C3)O)O)C(=O)CC4=CC=CC=C4
InChI
InChI=1S/C20H18N4O3S/c1-11-17-18(14-8-7-13(25)10-15(14)26)28-20(21)22-19(17)24(23-11)16(27)9-12-5-3-2-4-6-12/h2-8,10,18,25-26H,9H2,1H3,(H2,21,22)
InChIKey
XHZINRPMSVVDRP-UHFFFAOYSA-N
Compound name
1-[6-amino-4-(2,4-dihydroxyphenyl)-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

394.10995 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11723 192.0
[M+Na]+ 417.09917 201.1
[M-H]- 393.10267 197.0
[M+NH4]+ 412.14377 201.0
[M+K]+ 433.07311 193.7
[M+H-H2O]+ 377.10721 183.4
[M+HCOO]- 439.10815 203.2
[M+CH3COO]- 453.12380 200.5
[M+Na-2H]- 415.08462 190.5
[M]+ 394.10940 193.0
[M]- 394.11050 193.0
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.