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]+ 292.066976 165.9
[M+Na]+ 314.048918 181.0
[M-H]- 290.052424 171.9
[M+NH4]+ 309.093523 185.0
[M+K]+ 330.022858 174.4
[M+H-H2O]+ 274.056960 159.3
[M+HCOO]- 336.057901 179.6
[M+CH3COO]- 350.073551 179.4
[M+Na-2H]- 312.034366 164.6
[M]+ 291.05915142 174.8
[M]- 291.06024858 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.