CID 3060868

1h-pyrazole-4-acetic acid, 1-(2-benzothiazolyl)-3,5-dimethyl-, ethyl ester

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CCOC(=O)CC1=C(N(N=C1C)C2=NC3=CC=CC=C3S2)C
InChI
InChI=1S/C16H17N3O2S/c1-4-21-15(20)9-12-10(2)18-19(11(12)3)16-17-13-7-5-6-8-14(13)22-16/h5-8H,4,9H2,1-3H3
InChIKey
JUXVXVKMDPVVBY-UHFFFAOYSA-N
Compound name
ethyl 2-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10416 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 173.6
[M+Na]+ 338.09338 187.1
[M+NH4]+ 333.13798 181.0
[M+K]+ 354.06732 182.0
[M-H]- 314.09688 175.8
[M+Na-2H]- 336.07883 178.8
[M]+ 315.10361 176.6
[M]- 315.10471 176.6
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.