CID 3060865

Benzothiazole, 6-chloro-2-(4-ethyl-3,5-dimethyl-1h-pyrazol-1-yl)-

Structural Information

Molecular Formula
C14H14ClN3S
SMILES
CCC1=C(N(N=C1C)C2=NC3=C(S2)C=C(C=C3)Cl)C
InChI
InChI=1S/C14H14ClN3S/c1-4-11-8(2)17-18(9(11)3)14-16-12-6-5-10(15)7-13(12)19-14/h5-7H,4H2,1-3H3
InChIKey
YMQXQHRJYWXICO-UHFFFAOYSA-N
Compound name
6-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0597 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06698 165.9
[M+Na]+ 314.04892 181.0
[M-H]- 290.05242 171.9
[M+NH4]+ 309.09352 185.0
[M+K]+ 330.02286 174.4
[M+H-H2O]+ 274.05696 159.3
[M+HCOO]- 336.05790 179.6
[M+CH3COO]- 350.07355 179.4
[M+Na-2H]- 312.03437 164.6
[M]+ 291.05915 174.8
[M]- 291.06025 174.8
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.