CID 376859

Nsc657978

Structural Information

Molecular Formula
C17H13ClN4O2S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC=CO3)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H13ClN4O2S/c1-9-13-14(12-3-2-8-24-12)25-17(19)20-15(13)22(21-9)16(23)10-4-6-11(18)7-5-10/h2-8,14H,1H3,(H2,19,20)
InChIKey
BRZOIVJIGIWCRE-UHFFFAOYSA-N
Compound name
[6-amino-4-(furan-2-yl)-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

372.04477 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05205 185.5
[M+Na]+ 395.03399 198.3
[M-H]- 371.03749 194.8
[M+NH4]+ 390.07859 198.6
[M+K]+ 411.00793 192.6
[M+H-H2O]+ 355.04203 178.2
[M+HCOO]- 417.04297 197.5
[M+CH3COO]- 431.05862 197.0
[M+Na-2H]- 393.01944 183.7
[M]+ 372.04422 192.3
[M]- 372.04532 192.3
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.