CID 96550

3-(4-chlorophenoxy)propanenitrile

Structural Information

Molecular Formula
C9H8ClNO
SMILES
C1=CC(=CC=C1OCCC#N)Cl
InChI
InChI=1S/C9H8ClNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKey
BGEZBXFEROYDPF-UHFFFAOYSA-N
Compound name
3-(4-chlorophenoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

181.02943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 135.1
[M+Na]+ 204.01865 146.6
[M-H]- 180.02215 138.6
[M+NH4]+ 199.06325 154.2
[M+K]+ 219.99259 141.9
[M+H-H2O]+ 164.02669 124.0
[M+HCOO]- 226.02763 152.3
[M+CH3COO]- 240.04328 192.0
[M+Na-2H]- 202.00410 141.9
[M]+ 181.02888 133.5
[M]- 181.02998 133.5
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