CID 3058467

Benzothiazole, 2-(3,5-dimethyl-1h-pyrazol-1-yl)-6-methoxy-

Structural Information

Molecular Formula
C13H13N3OS
SMILES
CC1=CC(=NN1C2=NC3=C(S2)C=C(C=C3)OC)C
InChI
InChI=1S/C13H13N3OS/c1-8-6-9(2)16(15-8)13-14-11-5-4-10(17-3)7-12(11)18-13/h4-7H,1-3H3
InChIKey
DGIXUFYXLOJRRG-UHFFFAOYSA-N
Compound name
2-(3,5-dimethylpyrazol-1-yl)-6-methoxy-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.07794 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08522 156.9
[M+Na]+ 282.06716 170.9
[M-H]- 258.07066 163.1
[M+NH4]+ 277.11176 176.3
[M+K]+ 298.04110 166.6
[M+H-H2O]+ 242.07520 150.1
[M+HCOO]- 304.07614 176.1
[M+CH3COO]- 318.09179 171.0
[M+Na-2H]- 280.05261 157.7
[M]+ 259.07739 164.8
[M]- 259.07849 164.8
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.