CID 76538917

5-ethynyl-1,3-benzothiazole

Structural Information

Molecular Formula
C9H5NS
SMILES
C#CC1=CC2=C(C=C1)SC=N2
InChI
InChI=1S/C9H5NS/c1-2-7-3-4-9-8(5-7)10-6-11-9/h1,3-6H
InChIKey
HUBHBQCXWJSNTI-UHFFFAOYSA-N
Compound name
5-ethynyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

159.01427 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.021546 136.2
[M+Na]+ 182.003488 150.6
[M-H]- 158.006994 139.1
[M+NH4]+ 177.048093 157.3
[M+K]+ 197.977428 144.7
[M+H-H2O]+ 142.011530 124.7
[M+HCOO]- 204.012471 150.9
[M+CH3COO]- 218.028121 149.4
[M+Na-2H]- 179.988936 140.4
[M]+ 159.01372142 134.2
[M]- 159.01481858 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

No literature data available for this compound.

Patent stripe

patents stripe