CID 12420234

2-hexylbenzothiazole

Structural Information

Molecular Formula
C13H17NS
SMILES
CCCCCCC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3
InChIKey
XETMGEVGSLTKRW-UHFFFAOYSA-N
Compound name
2-hexyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

219.10817 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.11545 148.5
[M+Na]+ 242.09739 162.3
[M+NH4]+ 237.14199 158.7
[M+K]+ 258.07133 153.0
[M-H]- 218.10089 151.7
[M+Na-2H]- 240.08284 155.2
[M]+ 219.10762 152.0
[M]- 219.10872 152.0
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