CID 21482471

58297-31-7

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

C#CC1=CC(=C(C=C1)N)N

InChI

InChI=1S/C8H8N2/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H,9-10H2

InChIKey

SRWLSKLYZINFNG-UHFFFAOYSA-N

Compound name

4-ethynylbenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 132.06874 Da
Monoisotopic Mass: 0.5
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]+	133.07602	130.9
[M+Na]+	155.05796	141.4
[M-H]-	131.06146	132.8
[M+NH4]+	150.10256	149.8
[M+K]+	171.03190	137.4
[M+H-H2O]+	115.06600	119.6
[M+HCOO]-	177.06694	150.5
[M+CH3COO]-	191.08259	185.8
[M+Na-2H]-	153.04341	135.4
[M]+	132.06819	122.0
[M]-	132.06929	122.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe