CID 55285935

3-(4-aminophenyl)prop-2-ynenitrile

Structural Information

Molecular Formula
C9H6N2
SMILES
C1=CC(=CC=C1C#CC#N)N
InChI
InChI=1S/C9H6N2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,11H2
InChIKey
TVDWBAQHPPVINL-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)prop-2-ynenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

142.0531 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.060376 147.6
[M+Na]+ 165.042318 157.8
[M-H]- 141.045824 150.1
[M+NH4]+ 160.086923 161.3
[M+K]+ 181.016258 153.4
[M+H-H2O]+ 125.050360 133.3
[M+HCOO]- 187.051301 159.6
[M+CH3COO]- 201.066951 207.5
[M+Na-2H]- 163.027766 150.1
[M]+ 142.05255142 137.7
[M]- 142.05364858 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe