CID 4135358

401819-95-2

Structural Information

Molecular Formula
C16H13NO3S
SMILES
CC1=C(C=CC(=C1)O)C(=O)CSC2=NC3=CC=CC=C3O2
InChI
InChI=1S/C16H13NO3S/c1-10-8-11(18)6-7-12(10)14(19)9-21-16-17-13-4-2-3-5-15(13)20-16/h2-8,18H,9H2,1H3
InChIKey
MVRNSYUDKBGNIY-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-hydroxy-2-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

299.0616 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06888 166.1
[M+Na]+ 322.05082 177.0
[M-H]- 298.05432 173.2
[M+NH4]+ 317.09542 181.9
[M+K]+ 338.02476 172.9
[M+H-H2O]+ 282.05886 159.5
[M+HCOO]- 344.05980 183.2
[M+CH3COO]- 358.07545 178.7
[M+Na-2H]- 320.03627 168.8
[M]+ 299.06105 172.8
[M]- 299.06215 172.8
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