CID 3077712

Brn 4330869

Structural Information

Molecular Formula
C20H27NO3
SMILES
CCCCCCN1C2=C(C=C(C=C2)C(=O)C(=C)CC)OC(C1=O)C
InChI
InChI=1S/C20H27NO3/c1-5-7-8-9-12-21-17-11-10-16(19(22)14(3)6-2)13-18(17)24-15(4)20(21)23/h10-11,13,15H,3,5-9,12H2,1-2,4H3
InChIKey
FORIHNKYIUHMHR-UHFFFAOYSA-N
Compound name
4-hexyl-2-methyl-7-(2-methylidenebutanoyl)-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 181.5
[M+Na]+ 352.18832 187.4
[M-H]- 328.19182 184.3
[M+NH4]+ 347.23292 194.1
[M+K]+ 368.16226 184.2
[M+H-H2O]+ 312.19636 173.6
[M+HCOO]- 374.19730 196.2
[M+CH3COO]- 388.21295 215.5
[M+Na-2H]- 350.17377 180.8
[M]+ 329.19855 184.8
[M]- 329.19965 184.8
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.