CID 141176

4-ethoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

495
Patents

147.06842 Da
Monoisotopic Mass

1.9
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

literature stripe

Patent stripe

patents stripe