CID 479218

2-phenylsulfanylmethyl-benzoxazole

Structural Information

Molecular Formula
C14H11NOS
SMILES
C1=CC=C(C=C1)SCC2=NC3=CC=CC=C3O2
InChI
InChI=1S/C14H11NOS/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2
InChIKey
WTRVNCFRFNFDTR-UHFFFAOYSA-N
Compound name
2-(phenylsulfanylmethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

241.05614 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06342 149.7
[M+Na]+ 264.04536 160.9
[M-H]- 240.04886 157.7
[M+NH4]+ 259.08996 168.4
[M+K]+ 280.01930 157.1
[M+H-H2O]+ 224.05340 143.1
[M+HCOO]- 286.05434 169.7
[M+CH3COO]- 300.06999 163.8
[M+Na-2H]- 262.03081 156.0
[M]+ 241.05559 155.2
[M]- 241.05669 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.