CID 161569

27487-66-7

Structural Information

Molecular Formula
C16H24N2O2
SMILES
CC(C)C(CCCN)(C#N)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3
InChIKey
UCWOSFAANAZHKR-UHFFFAOYSA-N
Compound name
5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

24
Patents

276.18378 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.191056 169.6
[M+Na]+ 299.172998 177.0
[M-H]- 275.176504 172.0
[M+NH4]+ 294.217603 183.9
[M+K]+ 315.146938 174.5
[M+H-H2O]+ 259.181040 156.6
[M+HCOO]- 321.181981 186.7
[M+CH3COO]- 335.197631 215.2
[M+Na-2H]- 297.158446 171.0
[M]+ 276.18323142 167.2
[M]- 276.18432858 167.2
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