CID 26782

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

Structural Information

Molecular Formula
C13H17ClN2OS
SMILES
CCN(CC)CCSC1=NC2=C(O1)C=CC(=C2)Cl
InChI
InChI=1S/C13H17ClN2OS/c1-3-16(4-2)7-8-18-13-15-11-9-10(14)5-6-12(11)17-13/h5-6,9H,3-4,7-8H2,1-2H3
InChIKey
WLRWSMHWRMLMCX-UHFFFAOYSA-N
Compound name
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.075 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08228 163.6
[M+Na]+ 307.06422 174.0
[M-H]- 283.06772 169.4
[M+NH4]+ 302.10882 182.2
[M+K]+ 323.03816 170.5
[M+H-H2O]+ 267.07226 157.4
[M+HCOO]- 329.07320 178.7
[M+CH3COO]- 343.08885 203.0
[M+Na-2H]- 305.04967 166.6
[M]+ 284.07445 173.9
[M]- 284.07555 173.9
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