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]+ 286.13725 166.7
[M+Na]+ 308.11919 179.6
[M-H]- 284.12269 172.4
[M+NH4]+ 303.16379 185.1
[M+K]+ 324.09313 174.0
[M+H-H2O]+ 268.12723 159.4
[M+HCOO]- 330.12817 184.8
[M+CH3COO]- 344.14382 179.7
[M+Na-2H]- 306.10464 165.9
[M]+ 285.12942 174.3
[M]- 285.13052 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.