CID 91283

3-ethoxybenzonitrile

Structural Information

Molecular Formula
C9H9NO
SMILES
CCOC1=CC=CC(=C1)C#N
InChI
InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3
InChIKey
PFNAUBYHTWDKBO-UHFFFAOYSA-N
Compound name
3-ethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

147.06842 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 129.2
[M+Na]+ 170.05764 139.8
[M-H]- 146.06114 132.9
[M+NH4]+ 165.10224 148.8
[M+K]+ 186.03158 137.2
[M+H-H2O]+ 130.06568 117.4
[M+HCOO]- 192.06662 150.5
[M+CH3COO]- 206.08227 188.6
[M+Na-2H]- 168.04309 136.4
[M]+ 147.06787 125.9
[M]- 147.06897 125.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe