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

2
Annotation Hits: 0
References: 2
Patents: 265.1314 Da
Monoisotopic Mass: 1.6
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]+	266.138676	154.4
[M+Na]+	288.120618	160.2
[M-H]-	264.124124	160.0
[M+NH4]+	283.165223	167.6
[M+K]+	304.094558	165.6
[M+H-H2O]+	248.128660	148.1
[M+HCOO]-	310.129601	169.9
[M+CH3COO]-	324.145251	200.2
[M+Na-2H]-	286.106066	158.4
[M]+	265.13085142	155.4
[M]-	265.13194858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe