CID 5070307

2-(2-oxopropoxy)benzonitrile

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC(=O)COC1=CC=CC=C1C#N
InChI
InChI=1S/C10H9NO2/c1-8(12)7-13-10-5-3-2-4-9(10)6-11/h2-5H,7H2,1H3
InChIKey
GOFWLYXRIRQRBK-UHFFFAOYSA-N
Compound name
2-(2-oxopropoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

175.06332 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 137.0
[M+Na]+ 198.05254 147.0
[M-H]- 174.05604 140.4
[M+NH4]+ 193.09714 155.2
[M+K]+ 214.02648 144.5
[M+H-H2O]+ 158.06058 124.7
[M+HCOO]- 220.06152 157.3
[M+CH3COO]- 234.07717 193.0
[M+Na-2H]- 196.03799 142.3
[M]+ 175.06277 133.9
[M]- 175.06387 133.9
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