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

17
Patents

258.056 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.063276 160.9
[M+Na]+ 281.045218 172.6
[M-H]- 257.048724 166.2
[M+NH4]+ 276.089823 176.6
[M+K]+ 297.019158 165.4
[M+H-H2O]+ 241.053260 148.2
[M+HCOO]- 303.054201 177.9
[M+CH3COO]- 317.069851 207.3
[M+Na-2H]- 279.030666 164.7
[M]+ 258.05545142 157.6
[M]- 258.05654858 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