CID 45836355

1057940-55-2

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

C#CCNC(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C11H9NO3/c1-2-5-12-11(13)8-3-4-9-10(6-8)15-7-14-9/h1,3-4,6H,5,7H2,(H,12,13)

InChIKey

DJPBGUXGALVGCW-UHFFFAOYSA-N

Compound name

N-prop-2-ynyl-1,3-benzodioxole-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 203.05824 Da
Monoisotopic Mass: 1.0
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]+	204.06552	146.7
[M+Na]+	226.04746	157.4
[M+NH4]+	221.09206	150.9
[M+K]+	242.02140	150.9
[M-H]-	202.05096	142.3
[M+Na-2H]-	224.03291	147.2
[M]+	203.05769	146.0
[M]-	203.05879	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe