CID 168290603

2-ethynyl-4,4-dimethyl-4h-3,1-benzoxazine

Structural Information

Molecular Formula
C12H11NO
SMILES
CC1(C2=CC=CC=C2N=C(O1)C#C)C
InChI
InChI=1S/C12H11NO/c1-4-11-13-10-8-6-5-7-9(10)12(2,3)14-11/h1,5-8H,2-3H3
InChIKey
WWUZQEYBBQZGTO-UHFFFAOYSA-N
Compound name
2-ethynyl-4,4-dimethyl-3,1-benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

185.08406 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.09134 137.9
[M+Na]+ 208.07328 150.5
[M-H]- 184.07678 140.3
[M+NH4]+ 203.11788 156.3
[M+K]+ 224.04722 145.3
[M+H-H2O]+ 168.08132 125.6
[M+HCOO]- 230.08226 152.7
[M+CH3COO]- 244.09791 150.1
[M+Na-2H]- 206.05873 146.0
[M]+ 185.08351 133.7
[M]- 185.08461 133.7
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

No patent data available for this compound.