CID 59866

Brn 5594839

Structural Information

Molecular Formula
C16H18ClN3S
SMILES
CCCCC1=C(N(N=C1C)C2=NC3=C(S2)C=C(C=C3)Cl)C
InChI
InChI=1S/C16H18ClN3S/c1-4-5-6-13-10(2)19-20(11(13)3)16-18-14-8-7-12(17)9-15(14)21-16/h7-9H,4-6H2,1-3H3
InChIKey
DZIRTOUFZBECHD-UHFFFAOYSA-N
Compound name
2-(4-butyl-3,5-dimethylpyrazol-1-yl)-6-chloro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.091 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09828 174.6
[M+Na]+ 342.08022 190.6
[M+NH4]+ 337.12482 183.7
[M+K]+ 358.05416 182.8
[M-H]- 318.08372 178.3
[M+Na-2H]- 340.06567 180.8
[M]+ 319.09045 178.9
[M]- 319.09155 178.9
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.