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]+ 186.091336 137.9
[M+Na]+ 208.073278 150.5
[M-H]- 184.076784 140.3
[M+NH4]+ 203.117883 156.3
[M+K]+ 224.047218 145.3
[M+H-H2O]+ 168.081320 125.6
[M+HCOO]- 230.082261 152.7
[M+CH3COO]- 244.097911 150.1
[M+Na-2H]- 206.058726 146.0
[M]+ 185.08351142 133.7
[M]- 185.08460858 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.