CID 59865

Brn 5586593

Structural Information

Molecular Formula
C17H21N3S
SMILES
CCCCC1=C(N(N=C1C)C2=NC3=C(S2)C=C(C=C3)C)C
InChI
InChI=1S/C17H21N3S/c1-5-6-7-14-12(3)19-20(13(14)4)17-18-15-9-8-11(2)10-16(15)21-17/h8-10H,5-7H2,1-4H3
InChIKey
ANRBIQQTDUWXPI-UHFFFAOYSA-N
Compound name
2-(4-butyl-3,5-dimethylpyrazol-1-yl)-6-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.14563 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15291 172.2
[M+Na]+ 322.13485 187.1
[M+NH4]+ 317.17945 180.9
[M+K]+ 338.10879 180.2
[M-H]- 298.13835 175.8
[M+Na-2H]- 320.12030 178.1
[M]+ 299.14508 176.0
[M]- 299.14618 176.0
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.