CID 626705

Brn 5600312

Structural Information

Molecular Formula
C15H11N3O2S
SMILES
CC1=CC(=O)OC2=C1C(=NN2C3=NC4=CC=CC=C4S3)C
InChI
InChI=1S/C15H11N3O2S/c1-8-7-12(19)20-14-13(8)9(2)17-18(14)15-16-10-5-3-4-6-11(10)21-15/h3-7H,1-2H3
InChIKey
HPWAVDKKJPMHGS-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3,4-dimethylpyrano[2,3-c]pyrazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0572 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06448 165.3
[M+Na]+ 320.04642 182.0
[M-H]- 296.04992 174.0
[M+NH4]+ 315.09102 183.0
[M+K]+ 336.02036 177.4
[M+H-H2O]+ 280.05446 159.2
[M+HCOO]- 342.05540 184.7
[M+CH3COO]- 356.07105 180.0
[M+Na-2H]- 318.03187 168.4
[M]+ 297.05665 175.8
[M]- 297.05775 175.8
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.