CID 641451

(s)-3-methoxymandelonitrile

Structural Information

Molecular Formula
C9H9NO2
SMILES
COC1=CC=CC(=C1)[C@@H](C#N)O
InChI
InChI=1S/C9H9NO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5,9,11H,1H3/t9-/m1/s1
InChIKey
XDOJPCPGMDHJAA-SECBINFHSA-N
Compound name
(2S)-2-hydroxy-2-(3-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 134.6
[M+Na]+ 186.05254 144.3
[M-H]- 162.05604 137.0
[M+NH4]+ 181.09714 152.7
[M+K]+ 202.02648 141.9
[M+H-H2O]+ 146.06058 122.8
[M+HCOO]- 208.06152 153.7
[M+CH3COO]- 222.07717 188.7
[M+Na-2H]- 184.03799 140.0
[M]+ 163.06277 130.1
[M]- 163.06387 130.1
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

No patent data available for this compound.