CID 81496

7035-03-2

Structural Information

Molecular Formula
C9H9NO
SMILES
COC1=CC=CC=C1CC#N
InChI
InChI=1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3
InChIKey
DWJKILXTMUGXOU-UHFFFAOYSA-N
Compound name
2-(2-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

811
Patents

147.06842 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 129.2
[M+Na]+ 170.057638 139.8
[M-H]- 146.061144 132.9
[M+NH4]+ 165.102243 148.8
[M+K]+ 186.031578 137.2
[M+H-H2O]+ 130.065680 117.4
[M+HCOO]- 192.066621 150.5
[M+CH3COO]- 206.082271 188.6
[M+Na-2H]- 168.043086 136.4
[M]+ 147.06787142 125.9
[M]- 147.06896858 125.9
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