CID 66031

4-methoxyphenylacetonitrile

Structural Information

Molecular Formula
C9H9NO
SMILES
COC1=CC=C(C=C1)CC#N
InChI
InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey
PACGLQCRGWFBJH-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1439
Patents

147.06842 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 130.9
[M+Na]+ 170.05764 143.8
[M+NH4]+ 165.10224 136.6
[M+K]+ 186.03158 133.9
[M-H]- 146.06114 126.2
[M+Na-2H]- 168.04309 136.1
[M]+ 147.06787 130.6
[M]- 147.06897 130.6
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