CID 376854

Nsc657973

Structural Information

Molecular Formula
C20H17ClN4O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C=C3)O)OC)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H17ClN4O3S/c1-10-16-17(12-5-8-14(26)15(9-12)28-2)29-20(22)23-18(16)25(24-10)19(27)11-3-6-13(21)7-4-11/h3-9,17,26H,1-2H3,(H2,22,23)
InChIKey
YQCPMTMMHBHNSH-UHFFFAOYSA-N
Compound name
[6-amino-4-(4-hydroxy-3-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

428.07098 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.07826 198.8
[M+Na]+ 451.06020 209.6
[M-H]- 427.06370 205.3
[M+NH4]+ 446.10480 208.2
[M+K]+ 467.03414 202.1
[M+H-H2O]+ 411.06824 190.4
[M+HCOO]- 473.06918 206.8
[M+CH3COO]- 487.08483 207.8
[M+Na-2H]- 449.04565 196.4
[M]+ 428.07043 204.0
[M]- 428.07153 204.0
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.