CID 59864

Brn 5578200

Structural Information

Molecular Formula
C16H19N3S
SMILES
CCCCC1=C(N(N=C1C)C2=NC3=CC=CC=C3S2)C
InChI
InChI=1S/C16H19N3S/c1-4-5-8-13-11(2)18-19(12(13)3)16-17-14-9-6-7-10-15(14)20-16/h6-7,9-10H,4-5,8H2,1-3H3
InChIKey
HIIFETMIXDYLEK-UHFFFAOYSA-N
Compound name
2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.12997 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.137246 166.7
[M+Na]+ 308.119188 179.6
[M-H]- 284.122694 172.4
[M+NH4]+ 303.163793 185.1
[M+K]+ 324.093128 174.0
[M+H-H2O]+ 268.127230 159.4
[M+HCOO]- 330.128171 184.8
[M+CH3COO]- 344.143821 179.7
[M+Na-2H]- 306.104636 165.9
[M]+ 285.12942142 174.3
[M]- 285.13051858 174.3
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.