CID 26221

Benzonitrile, 5-amino-2-(octyloxy)-

Structural Information

Molecular Formula
C15H22N2O
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)C#N
InChI
InChI=1S/C15H22N2O/c1-2-3-4-5-6-7-10-18-15-9-8-14(17)11-13(15)12-16/h8-9,11H,2-7,10,17H2,1H3
InChIKey
ICDHMUOKNPVOIS-UHFFFAOYSA-N
Compound name
5-amino-2-octoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.17322 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.18050 158.4
[M+Na]+ 269.16244 166.4
[M-H]- 245.16594 160.7
[M+NH4]+ 264.20704 173.9
[M+K]+ 285.13638 162.4
[M+H-H2O]+ 229.17048 145.2
[M+HCOO]- 291.17142 178.0
[M+CH3COO]- 305.18707 209.6
[M+Na-2H]- 267.14789 161.1
[M]+ 246.17267 155.6
[M]- 246.17377 155.6
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