CID 57053628

2-(but-3-yn-1-yl)-1,3-benzothiazole

Structural Information

Molecular Formula
C11H9NS
SMILES
C#CCCC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H9NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h1,4-7H,3,8H2
InChIKey
ZBMIJDZLNQXVHM-UHFFFAOYSA-N
Compound name
2-but-3-ynyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

187.04558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.052856 144.1
[M+Na]+ 210.034798 157.7
[M-H]- 186.038304 146.7
[M+NH4]+ 205.079403 164.1
[M+K]+ 226.008738 151.4
[M+H-H2O]+ 170.042840 132.2
[M+HCOO]- 232.043781 158.2
[M+CH3COO]- 246.059431 156.5
[M+Na-2H]- 208.020246 147.4
[M]+ 187.04503142 142.7
[M]- 187.04612858 142.7
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

patents stripe