CID 578373

2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole

Structural Information

Molecular Formula
C15H13NO2S
SMILES
COC1=CC=C(C=C1)CSC2=NC3=CC=CC=C3O2
InChI
InChI=1S/C15H13NO2S/c1-17-12-8-6-11(7-9-12)10-19-15-16-13-4-2-3-5-14(13)18-15/h2-9H,10H2,1H3
InChIKey
MXLKIZUOQVXVBN-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

271.0667 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.073976 158.2
[M+Na]+ 294.055918 169.6
[M-H]- 270.059424 166.4
[M+NH4]+ 289.100523 175.9
[M+K]+ 310.029858 166.0
[M+H-H2O]+ 254.063960 151.3
[M+HCOO]- 316.064901 177.9
[M+CH3COO]- 330.080551 172.0
[M+Na-2H]- 292.041366 163.4
[M]+ 271.06615142 165.8
[M]- 271.06724858 165.8
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.