CID 11544790

4-(1-aminoethyl)benzonitrile

Structural Information

Molecular Formula
C9H10N2
SMILES
CC(C1=CC=C(C=C1)C#N)N
InChI
InChI=1S/C9H10N2/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7H,11H2,1H3
InChIKey
CANLULJYEHSQFU-UHFFFAOYSA-N
Compound name
4-(1-aminoethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

695
Patents

146.0844 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.09168 134.3
[M+Na]+ 169.07362 143.6
[M-H]- 145.07712 137.3
[M+NH4]+ 164.11822 153.1
[M+K]+ 185.04756 140.8
[M+H-H2O]+ 129.08166 122.2
[M+HCOO]- 191.08260 154.5
[M+CH3COO]- 205.09825 191.2
[M+Na-2H]- 167.05907 139.2
[M]+ 146.08385 127.2
[M]- 146.08495 127.2
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