CID 11196358

Einecs 296-417-2

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC1=NC=C2COC(OCC2=C1OC(=O)C)C(C)C
InChI
InChI=1S/C14H19NO4/c1-8(2)14-17-6-11-5-15-9(3)13(19-10(4)16)12(11)7-18-14/h5,8,14H,6-7H2,1-4H3
InChIKey
BINHDFHXALYLJN-UHFFFAOYSA-N
Compound name
(8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

265.1314 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 154.4
[M+Na]+ 288.12062 160.2
[M-H]- 264.12412 160.0
[M+NH4]+ 283.16522 167.6
[M+K]+ 304.09456 165.6
[M+H-H2O]+ 248.12866 148.1
[M+HCOO]- 310.12960 169.9
[M+CH3COO]- 324.14525 200.2
[M+Na-2H]- 286.10607 158.4
[M]+ 265.13085 155.4
[M]- 265.13195 155.4
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

patents stripe