CID 3069640

1-(6-chloro-2-benzothiazolyl)-5-hydroxy-3-methyl-1h-pyrazole-4-acetic acid

Structural Information

Molecular Formula
C13H10ClN3O3S
SMILES
CC1=C(C(=O)N(N1)C2=NC3=C(S2)C=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C13H10ClN3O3S/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
KXOXTTDQUWVEOB-UHFFFAOYSA-N
Compound name
2-[2-(6-chloro-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

323.01315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02043 170.8
[M+Na]+ 346.00237 184.4
[M+NH4]+ 341.04697 177.3
[M+K]+ 361.97631 180.3
[M-H]- 322.00587 171.4
[M+Na-2H]- 343.98782 174.8
[M]+ 323.01260 173.5
[M]- 323.01370 173.5
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.