CID 221762

Benzoxazole, 2-(ethylthio)-

Structural Information

Molecular Formula
C9H9NOS
SMILES
CCSC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C9H9NOS/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3
InChIKey
VLYGQQAMXQYBAC-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

179.04048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 132.7
[M+Na]+ 202.02970 144.5
[M-H]- 178.03320 137.8
[M+NH4]+ 197.07430 154.4
[M+K]+ 218.00364 142.5
[M+H-H2O]+ 162.03774 127.4
[M+HCOO]- 224.03868 152.7
[M+CH3COO]- 238.05433 148.0
[M+Na-2H]- 200.01515 139.3
[M]+ 179.03993 139.0
[M]- 179.04103 139.0
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