CID 3021994

92537-80-9

Structural Information

Molecular Formula
C11H7ClFN3OS
SMILES
CC1=C(C(=O)N(N1)C2=NC3=C(S2)C=C(C=C3)F)Cl
InChI
InChI=1S/C11H7ClFN3OS/c1-5-9(12)10(17)16(15-5)11-14-7-3-2-6(13)4-8(7)18-11/h2-4,15H,1H3
InChIKey
WOAUIEPIHLFAGH-UHFFFAOYSA-N
Compound name
4-chloro-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

282.99823 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.00551 157.1
[M+Na]+ 305.98745 173.1
[M-H]- 281.99095 161.0
[M+NH4]+ 301.03205 175.7
[M+K]+ 321.96139 165.9
[M+H-H2O]+ 265.99549 150.6
[M+HCOO]- 327.99643 169.8
[M+CH3COO]- 342.01208 170.6
[M+Na-2H]- 303.97290 156.7
[M]+ 282.99768 163.1
[M]- 282.99878 163.1
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.