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 185.8
[M-H]- 314.09688 179.4
[M+NH4]+ 333.13798 190.4
[M+K]+ 354.06732 181.4
[M+H-H2O]+ 298.10142 166.4
[M+HCOO]- 360.10236 191.1
[M+CH3COO]- 374.11801 186.1
[M+Na-2H]- 336.07883 172.1
[M]+ 315.10361 182.5
[M]- 315.10471 182.5
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.