CID 3015743

3-(o-chlorophenyl)-3-hydroxy-3-phenylpropiononitrile

Structural Information

Molecular Formula
C15H12ClNO
SMILES
C1=CC=C(C=C1)C(CC#N)(C2=CC=CC=C2Cl)O
InChI
InChI=1S/C15H12ClNO/c16-14-9-5-4-8-13(14)15(18,10-11-17)12-6-2-1-3-7-12/h1-9,18H,10H2
InChIKey
MGXGWVQXYJJOQW-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-3-hydroxy-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

257.06073 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06801 164.1
[M+Na]+ 280.04995 174.7
[M-H]- 256.05345 168.3
[M+NH4]+ 275.09455 179.3
[M+K]+ 296.02389 166.8
[M+H-H2O]+ 240.05799 151.8
[M+HCOO]- 302.05893 177.7
[M+CH3COO]- 316.07458 202.1
[M+Na-2H]- 278.03540 169.4
[M]+ 257.06018 159.8
[M]- 257.06128 159.8
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