CID 103434

65676-21-3

Structural Information

Molecular Formula
C17H18ClN3
SMILES
CN(C)CCC(C#N)(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
InChI
InChI=1S/C17H18ClN3/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14/h3-9,11H,10,12H2,1-2H3
InChIKey
XWFSLFHFPQWKNV-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

299.11893 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12621 175.1
[M+Na]+ 322.10815 183.9
[M-H]- 298.11165 179.4
[M+NH4]+ 317.15275 188.0
[M+K]+ 338.08209 177.4
[M+H-H2O]+ 282.11619 160.0
[M+HCOO]- 344.11713 188.9
[M+CH3COO]- 358.13278 217.7
[M+Na-2H]- 320.09360 179.3
[M]+ 299.11838 172.4
[M]- 299.11948 172.4
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