CID 96550

46125-42-2

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

13
Patents

181.02943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 135.1
[M+Na]+ 204.018648 146.6
[M-H]- 180.022154 138.6
[M+NH4]+ 199.063253 154.2
[M+K]+ 219.992588 141.9
[M+H-H2O]+ 164.026690 124.0
[M+HCOO]- 226.027631 152.3
[M+CH3COO]- 240.043281 192.0
[M+Na-2H]- 202.004096 141.9
[M]+ 181.02888142 133.5
[M]- 181.02997858 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