CID 206237

Benzothiazole, 2-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-

Structural Information

Molecular Formula
C17H13N3S
SMILES
CC1=NN(C(=C1)C2=NC3=CC=CC=C3S2)C4=CC=CC=C4
InChI
InChI=1S/C17H13N3S/c1-12-11-15(20(19-12)13-7-3-2-4-8-13)17-18-14-9-5-6-10-16(14)21-17/h2-11H,1H3
InChIKey
JRNVYQSQPKFISZ-UHFFFAOYSA-N
Compound name
2-(5-methyl-2-phenylpyrazol-3-yl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.083 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.09028 165.6
[M+Na]+ 314.07222 178.8
[M-H]- 290.07572 174.6
[M+NH4]+ 309.11682 183.0
[M+K]+ 330.04616 172.3
[M+H-H2O]+ 274.08026 157.6
[M+HCOO]- 336.08120 184.9
[M+CH3COO]- 350.09685 178.9
[M+Na-2H]- 312.05767 167.1
[M]+ 291.08245 170.6
[M]- 291.08355 170.6
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.