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]+ 237.105606 151.5
[M+Na]+ 259.087548 161.0
[M-H]- 235.091054 157.3
[M+NH4]+ 254.132153 171.1
[M+K]+ 275.061488 159.4
[M+H-H2O]+ 219.095590 144.8
[M+HCOO]- 281.096531 171.8
[M+CH3COO]- 295.112181 195.2
[M+Na-2H]- 257.072996 156.4
[M]+ 236.09778142 159.3
[M]- 236.09887858 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.