CID 591091

2-butyl-1,3-benzothiazole

Structural Information

Molecular Formula
C11H13NS
SMILES
CCCCC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3
InChIKey
TUCSLJFYSQXGEV-UHFFFAOYSA-N
Compound name
2-butyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1518
Patents

191.07687 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.084146 138.9
[M+Na]+ 214.066088 149.7
[M-H]- 190.069594 143.0
[M+NH4]+ 209.110693 161.4
[M+K]+ 230.040028 145.8
[M+H-H2O]+ 174.074130 133.1
[M+HCOO]- 236.075071 158.7
[M+CH3COO]- 250.090721 153.2
[M+Na-2H]- 212.051536 143.6
[M]+ 191.07632142 144.0
[M]- 191.07741858 144.0
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