CID 364064

Nsc629704

Structural Information

Molecular Formula
C12H16N2OS
SMILES
CCN(CC)CSC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C12H16N2OS/c1-3-14(4-2)9-16-12-13-10-7-5-6-8-11(10)15-12/h5-8H,3-4,9H2,1-2H3
InChIKey
WFDWXVWZXGIIOV-UHFFFAOYSA-N
Compound name
N-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.09833 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10561 151.5
[M+Na]+ 259.08755 161.0
[M-H]- 235.09105 157.3
[M+NH4]+ 254.13215 171.1
[M+K]+ 275.06149 159.4
[M+H-H2O]+ 219.09559 144.8
[M+HCOO]- 281.09653 171.8
[M+CH3COO]- 295.11218 195.2
[M+Na-2H]- 257.07300 156.4
[M]+ 236.09778 159.3
[M]- 236.09888 159.3
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.