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

67
Patents

142.0531 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.06038 147.6
[M+Na]+ 165.04232 157.8
[M-H]- 141.04582 150.1
[M+NH4]+ 160.08692 161.3
[M+K]+ 181.01626 153.4
[M+H-H2O]+ 125.05036 133.3
[M+HCOO]- 187.05130 159.6
[M+CH3COO]- 201.06695 207.5
[M+Na-2H]- 163.02777 150.1
[M]+ 142.05255 137.7
[M]- 142.05365 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