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 171.3
[M+Na]+ 322.13485 184.6
[M-H]- 298.13835 177.2
[M+NH4]+ 317.17945 189.4
[M+K]+ 338.10879 178.7
[M+H-H2O]+ 282.14289 164.2
[M+HCOO]- 344.14383 188.9
[M+CH3COO]- 358.15948 184.2
[M+Na-2H]- 320.12030 169.3
[M]+ 299.14508 179.6
[M]- 299.14618 179.6
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.