CID 76456

3-phenoxypropiononitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

122
Patents

147.06842 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 129.8
[M+Na]+ 170.057638 139.5
[M-H]- 146.061144 133.0
[M+NH4]+ 165.102243 148.9
[M+K]+ 186.031578 136.7
[M+H-H2O]+ 130.065680 117.6
[M+HCOO]- 192.066621 151.0
[M+CH3COO]- 206.082271 187.6
[M+Na-2H]- 168.043086 137.5
[M]+ 147.06787142 126.0
[M]- 147.06896858 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