CID 3398610

2-(benzyloxy)acetonitrile

Structural Information

Molecular Formula
C9H9NO
SMILES
C1=CC=C(C=C1)COCC#N
InChI
InChI=1S/C9H9NO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,7-8H2
InChIKey
GGPBLVPUGZMOPT-UHFFFAOYSA-N
Compound name
2-phenylmethoxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

147.06842 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 129.8
[M+Na]+ 170.05764 139.5
[M-H]- 146.06114 133.0
[M+NH4]+ 165.10224 148.9
[M+K]+ 186.03158 136.7
[M+H-H2O]+ 130.06568 117.6
[M+HCOO]- 192.06662 151.0
[M+CH3COO]- 206.08227 187.6
[M+Na-2H]- 168.04309 137.5
[M]+ 147.06787 126.0
[M]- 147.06897 126.0
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