CID 9497658

(r)-(+)-4-chloromandelonitrile

Structural Information

Molecular Formula
C8H6ClNO
SMILES
C1=CC(=CC=C1[C@H](C#N)O)Cl
InChI
InChI=1S/C8H6ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H/t8-/m0/s1
InChIKey
LSDSHEPNJSMUTI-QMMMGPOBSA-N
Compound name
(2R)-2-(4-chlorophenyl)-2-hydroxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

167.0138 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.021076 133.6
[M+Na]+ 190.003018 144.8
[M-H]- 166.006524 136.1
[M+NH4]+ 185.047623 152.5
[M+K]+ 205.976958 140.0
[M+H-H2O]+ 150.011060 123.1
[M+HCOO]- 212.012001 148.8
[M+CH3COO]- 226.027651 187.6
[M+Na-2H]- 187.988466 139.1
[M]+ 167.01325142 129.4
[M]- 167.01434858 129.4
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