CID 22618257

40176-79-2

Structural Information

Molecular Formula
C9H5NO
SMILES
C#CC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C9H5NO/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H
InChIKey
SQFNJKTYQRKEQO-UHFFFAOYSA-N
Compound name
2-ethynyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

143.03711 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04439 126.1
[M+Na]+ 166.02633 139.7
[M-H]- 142.02983 128.3
[M+NH4]+ 161.07093 145.5
[M+K]+ 182.00027 135.2
[M+H-H2O]+ 126.03437 113.8
[M+HCOO]- 188.03531 144.8
[M+CH3COO]- 202.05096 139.7
[M+Na-2H]- 164.01178 134.5
[M]+ 143.03656 123.4
[M]- 143.03766 123.4
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

No patent data available for this compound.