CID 86681026

1430933-29-1

Structural Information

Molecular Formula
C10H7NS2
SMILES
CSC1=NC2=C(S1)C=C(C=C2)C#C
InChI
InChI=1S/C10H7NS2/c1-3-7-4-5-8-9(6-7)13-10(11-8)12-2/h1,4-6H,2H3
InChIKey
JASMHLYNCODRMU-UHFFFAOYSA-N
Compound name
6-ethynyl-2-methylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

205.002 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.00928 148.2
[M+Na]+ 227.99122 163.4
[M-H]- 203.99472 151.8
[M+NH4]+ 223.03582 168.4
[M+K]+ 243.96516 157.2
[M+H-H2O]+ 187.99926 137.5
[M+HCOO]- 250.00020 157.6
[M+CH3COO]- 264.01585 160.7
[M+Na-2H]- 225.97667 149.3
[M]+ 205.00145 148.1
[M]- 205.00255 148.1
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