CID 31331

Methadone intermediate

Structural Information

Molecular Formula
C19H22N2
SMILES
CC(CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C
InChI
InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3
InChIKey
GJJQIGFCGLPOQK-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-2,2-diphenylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

211
Patents

278.17828 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18556 175.5
[M+Na]+ 301.16750 182.0
[M-H]- 277.17100 181.0
[M+NH4]+ 296.21210 189.4
[M+K]+ 317.14144 177.0
[M+H-H2O]+ 261.17554 160.8
[M+HCOO]- 323.17648 193.3
[M+CH3COO]- 337.19213 217.2
[M+Na-2H]- 299.15295 178.6
[M]+ 278.17773 170.2
[M]- 278.17883 170.2
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