CID 25887

3,4,5-trimethoxyphenylacetonitrile

Structural Information

Molecular Formula
C11H13NO3
SMILES
COC1=CC(=CC(=C1OC)OC)CC#N
InChI
InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
InChIKey
ACFJNTXCEQCDBX-UHFFFAOYSA-N
Compound name
2-(3,4,5-trimethoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

238
Patents

207.08954 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.096816 140.7
[M+Na]+ 230.078758 151.8
[M-H]- 206.082264 144.7
[M+NH4]+ 225.123363 158.5
[M+K]+ 246.052698 150.2
[M+H-H2O]+ 190.086800 128.6
[M+HCOO]- 252.087741 161.8
[M+CH3COO]- 266.103391 199.7
[M+Na-2H]- 228.064206 145.8
[M]+ 207.08899142 141.3
[M]- 207.09008858 141.3
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