CID 16093

2-((2-(diethylamino)ethyl)thio)benzoxazole hydrochloride

Structural Information

Molecular Formula
C13H18N2OS
SMILES
CCN(CC)CCSC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C13H18N2OS/c1-3-15(4-2)9-10-17-13-14-11-7-5-6-8-12(11)16-13/h5-8H,3-4,9-10H2,1-2H3
InChIKey
VWTZBYPAVDTRBD-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-ylsulfanyl)-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.11398 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12126 156.1
[M+Na]+ 273.10320 165.2
[M-H]- 249.10670 161.8
[M+NH4]+ 268.14780 175.1
[M+K]+ 289.07714 163.4
[M+H-H2O]+ 233.11124 149.2
[M+HCOO]- 295.11218 176.1
[M+CH3COO]- 309.12783 198.2
[M+Na-2H]- 271.08865 160.5
[M]+ 250.11343 164.2
[M]- 250.11453 164.2
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