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]+ 144.044386 126.1
[M+Na]+ 166.026328 139.7
[M-H]- 142.029834 128.3
[M+NH4]+ 161.070933 145.5
[M+K]+ 182.000268 135.2
[M+H-H2O]+ 126.034370 113.8
[M+HCOO]- 188.035311 144.8
[M+CH3COO]- 202.050961 139.7
[M+Na-2H]- 164.011776 134.5
[M]+ 143.03656142 123.4
[M]- 143.03765858 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

literature stripe

Patent stripe

patents stripe