CID 3021995

Brn 4550383

Structural Information

Molecular Formula
C13H10FN3O3S
SMILES
CC1=C(C(=O)N(N1)C2=NC3=C(S2)C=C(C=C3)F)CC(=O)O
InChI
InChI=1S/C13H10FN3O3S/c1-6-8(5-11(18)19)12(20)17(16-6)13-15-9-3-2-7(14)4-10(9)21-13/h2-4,16H,5H2,1H3,(H,18,19)
InChIKey
JEHWHNZLZBGCDY-UHFFFAOYSA-N
Compound name
2-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0427 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04998 165.1
[M+Na]+ 330.03192 178.5
[M-H]- 306.03542 167.7
[M+NH4]+ 325.07652 180.8
[M+K]+ 346.00586 172.5
[M+H-H2O]+ 290.03996 158.4
[M+HCOO]- 352.04090 179.9
[M+CH3COO]- 366.05655 177.1
[M+Na-2H]- 328.01737 163.5
[M]+ 307.04215 169.7
[M]- 307.04325 169.7
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.