CID 13466479

Brn 4562772

Structural Information

Molecular Formula
C15H14FN3O3S
SMILES
CCOC(=O)CC1=C(NN(C1=O)C2=NC3=C(S2)C=C(C=C3)F)C
InChI
InChI=1S/C15H14FN3O3S/c1-3-22-13(20)7-10-8(2)18-19(14(10)21)15-17-11-5-4-9(16)6-12(11)23-15/h4-6,18H,3,7H2,1-2H3
InChIKey
FQPVFTZBGPUVLK-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.074 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08128 177.2
[M+Na]+ 358.06322 189.0
[M+NH4]+ 353.10782 182.6
[M+K]+ 374.03716 185.1
[M-H]- 334.06672 176.6
[M+Na-2H]- 356.04867 180.3
[M]+ 335.07345 178.9
[M]- 335.07455 178.9
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.