CID 640710

2-ethynyl-1,3-benzothiazole

Structural Information

Molecular Formula
C9H5NS
SMILES
C#CC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C9H5NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H
InChIKey
ZLVCPVCGNOKHRF-UHFFFAOYSA-N
Compound name
2-ethynyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

159.01427 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.02155 136.2
[M+Na]+ 182.00349 150.6
[M-H]- 158.00699 139.1
[M+NH4]+ 177.04809 157.3
[M+K]+ 197.97743 144.7
[M+H-H2O]+ 142.01153 124.7
[M+HCOO]- 204.01247 150.9
[M+CH3COO]- 218.02812 149.4
[M+Na-2H]- 179.98894 140.4
[M]+ 159.01372 134.2
[M]- 159.01482 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe