CID 519953

3-(4-methoxyphenyl)propionitrile

Structural Information

Molecular Formula
C10H11NO
SMILES
COC1=CC=C(C=C1)CCC#N
InChI
InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
InChIKey
ORAXBZFDDWPRRD-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

134
Patents

161.08406 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09134 133.3
[M+Na]+ 184.07328 143.4
[M-H]- 160.07678 136.7
[M+NH4]+ 179.11788 152.3
[M+K]+ 200.04722 140.6
[M+H-H2O]+ 144.08132 121.3
[M+HCOO]- 206.08226 154.2
[M+CH3COO]- 220.09791 191.3
[M+Na-2H]- 182.05873 140.0
[M]+ 161.08351 130.2
[M]- 161.08461 130.2
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