CID 31520

22791-25-9

Structural Information

Molecular Formula

C₁₃H₁₃NO₄

SMILES

CC1(OC2=C(O1)C(=CC=C2)OC(=O)NCC#C)C

InChI

InChI=1S/C13H13NO4/c1-4-8-14-12(15)16-9-6-5-7-10-11(9)18-13(2,3)17-10/h1,5-7H,8H2,2-3H3,(H,14,15)

InChIKey

ZMJFTKTUGISURY-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-1,3-benzodioxol-4-yl) N-prop-2-ynylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 247.08446 Da
Monoisotopic Mass: 1.8
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]+	248.091736	153.5
[M+Na]+	270.073678	164.9
[M-H]-	246.077184	157.5
[M+NH4]+	265.118283	170.8
[M+K]+	286.047618	161.7
[M+H-H2O]+	230.081720	142.2
[M+HCOO]-	292.082661	169.6
[M+CH3COO]-	306.098311	200.2
[M+Na-2H]-	268.059126	159.1
[M]+	247.08391142	152.3
[M]-	247.08500858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe