CID 376874

Nsc657994

Structural Information

Molecular Formula
C20H18N4O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=CC=C3)OC)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C20H18N4O3S/c1-11-16-17(12-6-5-7-13(10-12)27-2)28-20(21)22-18(16)24(23-11)19(26)14-8-3-4-9-15(14)25/h3-10,17,25H,1-2H3,(H2,21,22)
InChIKey
BDYGXBHZVFIJOH-UHFFFAOYSA-N
Compound name
[6-amino-4-(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

394.10995 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11723 192.6
[M+Na]+ 417.09917 202.1
[M-H]- 393.10267 198.9
[M+NH4]+ 412.14377 202.3
[M+K]+ 433.07311 195.5
[M+H-H2O]+ 377.10721 183.6
[M+HCOO]- 439.10815 205.2
[M+CH3COO]- 453.12380 201.7
[M+Na-2H]- 415.08462 191.3
[M]+ 394.10940 195.2
[M]- 394.11050 195.2
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.