CID 144317

2,3,4-trimethoxyphenylacetonitrile

Structural Information

Molecular Formula
C11H13NO3
SMILES
COC1=C(C(=C(C=C1)CC#N)OC)OC
InChI
InChI=1S/C11H13NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6H2,1-3H3
InChIKey
RZVUKELRMABJPI-UHFFFAOYSA-N
Compound name
2-(2,3,4-trimethoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

207.08954 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 140.7
[M+Na]+ 230.07876 151.8
[M-H]- 206.08226 144.7
[M+NH4]+ 225.12336 158.5
[M+K]+ 246.05270 150.2
[M+H-H2O]+ 190.08680 128.6
[M+HCOO]- 252.08774 161.8
[M+CH3COO]- 266.10339 199.7
[M+Na-2H]- 228.06421 145.8
[M]+ 207.08899 141.3
[M]- 207.09009 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