CID 13666541

37988-92-4

Structural Information

Molecular Formula
C11H9NO2
SMILES
C#CCN1C(=O)COC2=CC=CC=C21
InChI
InChI=1S/C11H9NO2/c1-2-7-12-9-5-3-4-6-10(9)14-8-11(12)13/h1,3-6H,7-8H2
InChIKey
OSWXOBFCPGUBGC-UHFFFAOYSA-N
Compound name
4-prop-2-ynyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

187.06332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 136.1
[M+Na]+ 210.05254 147.2
[M-H]- 186.05604 137.9
[M+NH4]+ 205.09714 152.3
[M+K]+ 226.02648 142.7
[M+H-H2O]+ 170.06058 123.4
[M+HCOO]- 232.06152 150.1
[M+CH3COO]- 246.07717 190.0
[M+Na-2H]- 208.03799 142.9
[M]+ 187.06277 130.6
[M]- 187.06387 130.6
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