CID 57053628

Schembl103798

Structural Information

Molecular Formula
C11H9NS
SMILES
C#CCCC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H9NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h1,4-7H,3,8H2
InChIKey
ZBMIJDZLNQXVHM-UHFFFAOYSA-N
Compound name
2-but-3-ynyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

187.04558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.05286 144.1
[M+Na]+ 210.03480 157.7
[M-H]- 186.03830 146.7
[M+NH4]+ 205.07940 164.1
[M+K]+ 226.00874 151.4
[M+H-H2O]+ 170.04284 132.2
[M+HCOO]- 232.04378 158.2
[M+CH3COO]- 246.05943 156.5
[M+Na-2H]- 208.02025 147.4
[M]+ 187.04503 142.7
[M]- 187.04613 142.7
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