CID 3083866

4686-05-9

Structural Information

Molecular Formula
C14H11ClN2
SMILES
C1=CC=C(C=C1)C(C#N)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H11ClN2/c15-12-6-8-13(9-7-12)17-14(10-16)11-4-2-1-3-5-11/h1-9,14,17H
InChIKey
PEMLGSVHDFCRIY-UHFFFAOYSA-N
Compound name
2-(4-chloroanilino)-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

242.06108 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06836 158.8
[M+Na]+ 265.05030 168.8
[M-H]- 241.05380 163.8
[M+NH4]+ 260.09490 174.6
[M+K]+ 281.02424 161.3
[M+H-H2O]+ 225.05834 145.8
[M+HCOO]- 287.05928 175.2
[M+CH3COO]- 301.07493 169.4
[M+Na-2H]- 263.03575 163.7
[M]+ 242.06053 153.9
[M]- 242.06163 153.9
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