CID 3021993

92537-77-4

Structural Information

Molecular Formula
C11H8FN3OS
SMILES
CC1=CC(=O)N(N1)C2=NC3=C(S2)C=C(C=C3)F
InChI
InChI=1S/C11H8FN3OS/c1-6-4-10(16)15(14-6)11-13-8-3-2-7(12)5-9(8)17-11/h2-5,14H,1H3
InChIKey
ILBWUZVFHLBMOR-UHFFFAOYSA-N
Compound name
2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.03722 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.04450 149.9
[M+Na]+ 272.02644 164.7
[M-H]- 248.02994 153.8
[M+NH4]+ 267.07104 168.9
[M+K]+ 288.00038 158.9
[M+H-H2O]+ 232.03448 143.0
[M+HCOO]- 294.03542 167.5
[M+CH3COO]- 308.05107 163.7
[M+Na-2H]- 270.01189 150.9
[M]+ 249.03667 153.8
[M]- 249.03777 153.8
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.