CID 15398775

3-amino-3-phenylpropanenitrile

Structural Information

Molecular Formula
C9H10N2
SMILES
C1=CC=C(C=C1)C(CC#N)N
InChI
InChI=1S/C9H10N2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9H,6,11H2
InChIKey
YHBWEFKGUHZLOA-UHFFFAOYSA-N
Compound name
3-amino-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

146.0844 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.091676 134.5
[M+Na]+ 169.073618 143.0
[M-H]- 145.077124 137.1
[M+NH4]+ 164.118223 153.0
[M+K]+ 185.047558 140.1
[M+H-H2O]+ 129.081660 122.2
[M+HCOO]- 191.082601 154.8
[M+CH3COO]- 205.098251 190.2
[M+Na-2H]- 167.059066 140.1
[M]+ 146.08385142 127.1
[M]- 146.08494858 127.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe