CID 3077703

135420-27-8

Structural Information

Molecular Formula

C₂₂H₃₃NO₃

SMILES

CCCCCCCCCCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C

InChI

InChI=1S/C22H33NO3/c1-4-5-6-7-8-9-10-11-12-13-20(24)18-14-15-19-21(16-18)26-17(2)22(25)23(19)3/h14-17H,4-13H2,1-3H3

InChIKey

CXLNHIZTRHHDBA-UHFFFAOYSA-N

Compound name

7-dodecanoyl-2,4-dimethyl-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 359.24603 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.253306	192.6
[M+Na]+	382.235248	197.6
[M-H]-	358.238754	194.9
[M+NH4]+	377.279853	204.2
[M+K]+	398.209188	194.0
[M+H-H2O]+	342.243290	184.0
[M+HCOO]-	404.244231	207.4
[M+CH3COO]-	418.259881	221.2
[M+Na-2H]-	380.220696	191.9
[M]+	359.24548142	197.9
[M]-	359.24657858	197.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.