CID 673943

Timtec1_000551

Structural Information

Molecular Formula
C18H13NOS
SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C18H13NOS/c1-2-9-15-13(6-1)7-5-8-14(15)12-21-18-19-16-10-3-4-11-17(16)20-18/h1-11H,12H2
InChIKey
LDGCSJYDINWTRT-UHFFFAOYSA-N
Compound name
2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

291.07178 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07906 163.3
[M+Na]+ 314.06100 175.1
[M-H]- 290.06450 172.2
[M+NH4]+ 309.10560 181.1
[M+K]+ 330.03494 169.8
[M+H-H2O]+ 274.06904 156.2
[M+HCOO]- 336.06998 181.8
[M+CH3COO]- 350.08563 176.6
[M+Na-2H]- 312.04645 169.8
[M]+ 291.07123 169.3
[M]- 291.07233 169.3
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

patents stripe