CID 376848

Nsc657967

Structural Information

Molecular Formula
C20H17ClN4O2S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H17ClN4O2S/c1-11-16-17(12-5-9-15(27-2)10-6-12)28-20(22)23-18(16)25(24-11)19(26)13-3-7-14(21)8-4-13/h3-10,17H,1-2H3,(H2,22,23)
InChIKey
BIKVKSCSIMJKAW-UHFFFAOYSA-N
Compound name
[6-amino-4-(4-methoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.07608 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08336 196.1
[M+Na]+ 435.06530 207.0
[M-H]- 411.06880 203.5
[M+NH4]+ 430.10990 206.8
[M+K]+ 451.03924 199.4
[M+H-H2O]+ 395.07334 187.2
[M+HCOO]- 457.07428 205.4
[M+CH3COO]- 471.08993 205.6
[M+Na-2H]- 433.05075 194.3
[M]+ 412.07553 201.3
[M]- 412.07663 201.3
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.