CID 16787659

3-(4-amino-3-methylphenoxymethyl)benzonitrile hydrochloride

Structural Information

Molecular Formula
C15H14N2O
SMILES
CC1=C(C=CC(=C1)OCC2=CC(=CC=C2)C#N)N
InChI
InChI=1S/C15H14N2O/c1-11-7-14(5-6-15(11)17)18-10-13-4-2-3-12(8-13)9-16/h2-8H,10,17H2,1H3
InChIKey
LILBCOQMNFQMOL-UHFFFAOYSA-N
Compound name
3-[(4-amino-3-methylphenoxy)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.11061 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.117886 158.4
[M+Na]+ 261.099828 168.8
[M-H]- 237.103334 163.8
[M+NH4]+ 256.144433 173.9
[M+K]+ 277.073768 163.2
[M+H-H2O]+ 221.107870 144.7
[M+HCOO]- 283.108811 179.1
[M+CH3COO]- 297.124461 206.7
[M+Na-2H]- 259.085276 162.2
[M]+ 238.11006142 153.4
[M]- 238.11115858 153.4
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

No patent data available for this compound.