CID 79660

Benzyl cyanoformate

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC=C(C=C1)COC(=O)C#N
InChI
InChI=1S/C9H7NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
GDZIODIYBLTRRJ-UHFFFAOYSA-N
Compound name
benzyl cyanoformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

161.04768 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 135.0
[M+Na]+ 184.03690 146.9
[M+NH4]+ 179.08150 139.8
[M+K]+ 200.01084 137.8
[M-H]- 160.04040 129.4
[M+Na-2H]- 182.02235 139.4
[M]+ 161.04713 134.2
[M]- 161.04823 134.2
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

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