CID 4661574

3-methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile

Structural Information

Molecular Formula
C14H19NO3
SMILES
CC(C)C(C#N)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C14H19NO3/c1-9(2)11(8-15)10-6-12(16-3)14(18-5)13(7-10)17-4/h6-7,9,11H,1-5H3
InChIKey
BATQRRPXKXQYAX-UHFFFAOYSA-N
Compound name
3-methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

249.13649 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.143766 154.9
[M+Na]+ 272.125708 164.3
[M-H]- 248.129214 158.5
[M+NH4]+ 267.170313 171.0
[M+K]+ 288.099648 162.9
[M+H-H2O]+ 232.133750 142.4
[M+HCOO]- 294.134691 173.3
[M+CH3COO]- 308.150341 209.3
[M+Na-2H]- 270.111156 156.2
[M]+ 249.13594142 155.2
[M]- 249.13703858 155.2
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