CID 130564121

3-chloro-5-ethoxybenzonitrile

Structural Information

Molecular Formula
C9H8ClNO
SMILES
CCOC1=CC(=CC(=C1)C#N)Cl
InChI
InChI=1S/C9H8ClNO/c1-2-12-9-4-7(6-11)3-8(10)5-9/h3-5H,2H2,1H3
InChIKey
ABLWUFBFWYUBDI-UHFFFAOYSA-N
Compound name
3-chloro-5-ethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.02943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 134.6
[M+Na]+ 204.018648 146.9
[M-H]- 180.022154 138.4
[M+NH4]+ 199.063253 154.0
[M+K]+ 219.992588 142.4
[M+H-H2O]+ 164.026690 123.8
[M+HCOO]- 226.027631 151.8
[M+CH3COO]- 240.043281 193.0
[M+Na-2H]- 202.004096 140.8
[M]+ 181.02888142 133.4
[M]- 181.02997858 133.4
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

No patent data available for this compound.