CID 3064830

105889-11-0

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CC1=C(C=C(C=C1)C2(C(=NN(C(=O)O2)C)C)C)C
InChI
InChI=1S/C14H18N2O2/c1-9-6-7-12(8-10(9)2)14(4)11(3)15-16(5)13(17)18-14/h6-8H,1-5H3
InChIKey
BJYQUOLKSWJFPT-UHFFFAOYSA-N
Compound name
6-(3,4-dimethylphenyl)-3,5,6-trimethyl-1,3,4-oxadiazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.13683 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14411 155.0
[M+Na]+ 269.12605 165.7
[M-H]- 245.12955 160.8
[M+NH4]+ 264.17065 171.4
[M+K]+ 285.09999 163.8
[M+H-H2O]+ 229.13409 147.3
[M+HCOO]- 291.13503 173.7
[M+CH3COO]- 305.15068 196.8
[M+Na-2H]- 267.11150 159.6
[M]+ 246.13628 157.5
[M]- 246.13738 157.5
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.