CID 23154588

864376-04-5

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

73
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 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

No literature data available for this compound.

Patent stripe

patents stripe