CID 107335

4760-53-6

Structural Information

Molecular Formula
C14H11ClN2
SMILES
C1=CC=C(C=C1)C(C#N)C2=C(C=C(C=C2)N)Cl
InChI
InChI=1S/C14H11ClN2/c15-14-8-11(17)6-7-12(14)13(9-16)10-4-2-1-3-5-10/h1-8,13H,17H2
InChIKey
ISOPQUKKXCXJIJ-UHFFFAOYSA-N
Compound name
2-(4-amino-2-chlorophenyl)-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

242.06108 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06836 159.8
[M+Na]+ 265.05030 170.5
[M-H]- 241.05380 164.7
[M+NH4]+ 260.09490 175.7
[M+K]+ 281.02424 162.9
[M+H-H2O]+ 225.05834 147.1
[M+HCOO]- 287.05928 175.6
[M+CH3COO]- 301.07493 170.5
[M+Na-2H]- 263.03575 163.0
[M]+ 242.06053 154.3
[M]- 242.06163 154.3
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