CID 210578

3-(2-(butylamino)ethoxy)-1,2-benzisothiazole monohydrochloride

Structural Information

Molecular Formula
C13H18N2OS
SMILES
CCCCNCCOC1=NSC2=CC=CC=C21
InChI
InChI=1S/C13H18N2OS/c1-2-3-8-14-9-10-16-13-11-6-4-5-7-12(11)17-15-13/h4-7,14H,2-3,8-10H2,1H3
InChIKey
GBIDZWZJCKTAJR-UHFFFAOYSA-N
Compound name
N-[2-(1,2-benzothiazol-3-yloxy)ethyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.11398 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12126 154.5
[M+Na]+ 273.10320 163.2
[M-H]- 249.10670 157.9
[M+NH4]+ 268.14780 174.0
[M+K]+ 289.07714 159.0
[M+H-H2O]+ 233.11124 147.6
[M+HCOO]- 295.11218 174.8
[M+CH3COO]- 309.12783 194.8
[M+Na-2H]- 271.08865 159.0
[M]+ 250.11343 160.8
[M]- 250.11453 160.8
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

No patent data available for this compound.