CID 10704083

184042-03-3

Structural Information

Molecular Formula

C₁₁H₉NO₄

SMILES

COC(=O)CC1=CC2=C(C=C1C#N)OCO2

InChI

InChI=1S/C11H9NO4/c1-14-11(13)4-7-2-9-10(16-6-15-9)3-8(7)5-12/h2-3H,4,6H2,1H3

InChIKey

NITMGLDLDOPWQZ-UHFFFAOYSA-N

Compound name

methyl 2-(6-cyano-1,3-benzodioxol-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 219.05316 Da
Monoisotopic Mass: 1.2
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]+	220.06044	147.3
[M+Na]+	242.04238	158.4
[M+NH4]+	237.08698	151.3
[M+K]+	258.01632	152.4
[M-H]-	218.04588	143.0
[M+Na-2H]-	240.02783	147.9
[M]+	219.05261	146.7
[M]-	219.05371	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe