CID 24704847

3-cyano-n-(prop-2-yn-1-yl)benzamide

Structural Information

Molecular Formula

C₁₁H₈N₂O

SMILES

C#CCNC(=O)C1=CC=CC(=C1)C#N

InChI

InChI=1S/C11H8N2O/c1-2-6-13-11(14)10-5-3-4-9(7-10)8-12/h1,3-5,7H,6H2,(H,13,14)

InChIKey

YSJFRQSACYZLRX-UHFFFAOYSA-N

Compound name

3-cyano-N-prop-2-ynylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 184.06366 Da
Monoisotopic Mass: 1.3
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]+	185.07094	156.2
[M+Na]+	207.05288	165.7
[M-H]-	183.05638	158.8
[M+NH4]+	202.09748	168.7
[M+K]+	223.02682	161.4
[M+H-H2O]+	167.06092	141.3
[M+HCOO]-	229.06186	167.7
[M+CH3COO]-	243.07751	213.1
[M+Na-2H]-	205.03833	157.7
[M]+	184.06311	147.3
[M]-	184.06421	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe