CID 24694287

3-(4-amino-2-chlorophenoxymethyl)benzonitrile

Structural Information

Molecular Formula
C14H11ClN2O
SMILES
C1=CC(=CC(=C1)C#N)COC2=C(C=C(C=C2)N)Cl
InChI
InChI=1S/C14H11ClN2O/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKey
BSGKTALOSUPRCT-UHFFFAOYSA-N
Compound name
3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

258.056 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06328 160.9
[M+Na]+ 281.04522 172.6
[M-H]- 257.04872 166.2
[M+NH4]+ 276.08982 176.6
[M+K]+ 297.01916 165.4
[M+H-H2O]+ 241.05326 148.2
[M+HCOO]- 303.05420 177.9
[M+CH3COO]- 317.06985 207.3
[M+Na-2H]- 279.03067 164.7
[M]+ 258.05545 157.6
[M]- 258.05655 157.6
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