CID 93168

D617

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
InChIKey
WLOBUUJURNEQCL-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

14
References

41
Patents

290.19943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.20671 172.7
[M+Na]+ 313.18865 179.7
[M-H]- 289.19215 175.4
[M+NH4]+ 308.23325 186.7
[M+K]+ 329.16259 177.3
[M+H-H2O]+ 273.19669 159.5
[M+HCOO]- 335.19763 190.0
[M+CH3COO]- 349.21328 218.5
[M+Na-2H]- 311.17410 174.6
[M]+ 290.19888 171.5
[M]- 290.19998 171.5
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