CID 11041226

(r)-alpha-acetoxyphenylacetonitrile

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC(=O)O[C@@H](C#N)C1=CC=CC=C1
InChI
InChI=1S/C10H9NO2/c1-8(12)13-10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m0/s1
InChIKey
MUXDFYRMYMEGCM-JTQLQIEISA-N
Compound name
[(R)-cyano(phenyl)methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.06332 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 139.2
[M+Na]+ 198.05254 148.2
[M-H]- 174.05604 142.4
[M+NH4]+ 193.09714 157.1
[M+K]+ 214.02648 146.0
[M+H-H2O]+ 158.06058 126.8
[M+HCOO]- 220.06152 158.6
[M+CH3COO]- 234.07717 192.1
[M+Na-2H]- 196.03799 143.9
[M]+ 175.06277 135.1
[M]- 175.06387 135.1
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

patents stripe