CID 89396

2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC(C)C(C#N)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
InChIKey
NFXAXMOAVPLEBH-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

163
Patents

219.12593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 149.5
[M+Na]+ 242.115148 158.6
[M-H]- 218.118654 152.9
[M+NH4]+ 237.159753 166.5
[M+K]+ 258.089088 156.7
[M+H-H2O]+ 202.123190 137.1
[M+HCOO]- 264.124131 167.9
[M+CH3COO]- 278.139781 203.7
[M+Na-2H]- 240.100596 151.7
[M]+ 219.12538142 147.8
[M]- 219.12647858 147.8
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