CID 139445

3,5-dimethoxyphenylacetonitrile

Structural Information

Molecular Formula
C10H11NO2
SMILES
COC1=CC(=CC(=C1)CC#N)OC
InChI
InChI=1S/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3
InChIKey
UUNRWZQWCNTSCV-UHFFFAOYSA-N
Compound name
2-(3,5-dimethoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

213
Patents

177.07898 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08626 135.1
[M+Na]+ 200.06820 145.9
[M-H]- 176.07170 138.9
[M+NH4]+ 195.11280 153.8
[M+K]+ 216.04214 143.8
[M+H-H2O]+ 160.07624 123.1
[M+HCOO]- 222.07718 156.3
[M+CH3COO]- 236.09283 194.1
[M+Na-2H]- 198.05365 141.2
[M]+ 177.07843 133.7
[M]- 177.07953 133.7
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