CID 23154588

6-ethynylbenzo[d]thiazole

Structural Information

Molecular Formula
C9H5NS
SMILES
C#CC1=CC2=C(C=C1)N=CS2
InChI
InChI=1S/C9H5NS/c1-2-7-3-4-8-9(5-7)11-6-10-8/h1,3-6H
InChIKey
WLAQOZDEVUECED-UHFFFAOYSA-N
Compound name
6-ethynyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

159.01427 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.02155 127.7
[M+Na]+ 182.00349 141.9
[M+NH4]+ 177.04809 134.6
[M+K]+ 197.97743 131.3
[M-H]- 158.00699 122.7
[M+Na-2H]- 179.98894 132.4
[M]+ 159.01372 128.1
[M]- 159.01482 128.1
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