CID 376876

Nsc657996

Structural Information

Molecular Formula
C19H16N4O4S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=C(C=C(C=C3)O)O)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C19H16N4O4S/c1-9-15-16(11-7-6-10(24)8-14(11)26)28-19(20)21-17(15)23(22-9)18(27)12-4-2-3-5-13(12)25/h2-8,16,24-26H,1H3,(H2,20,21)
InChIKey
SXLNKLVZGMPPQR-UHFFFAOYSA-N
Compound name
[6-amino-4-(2,4-dihydroxyphenyl)-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

396.08923 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09651 191.1
[M+Na]+ 419.07845 200.6
[M-H]- 395.08195 195.3
[M+NH4]+ 414.12305 199.4
[M+K]+ 435.05239 193.6
[M+H-H2O]+ 379.08649 183.1
[M+HCOO]- 441.08743 201.2
[M+CH3COO]- 455.10308 199.5
[M+Na-2H]- 417.06390 189.3
[M]+ 396.08868 191.9
[M]- 396.08978 191.9
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.