CID 39739

4-(dimethylamino)-2-phenylbutyronitrile

Structural Information

Molecular Formula
C12H16N2
SMILES
CN(C)CCC(C#N)C1=CC=CC=C1
InChI
InChI=1S/C12H16N2/c1-14(2)9-8-12(10-13)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKey
SKQMIWWQYUSWFP-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-2-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

188.13135 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.13863 145.9
[M+Na]+ 211.12057 153.3
[M-H]- 187.12407 149.7
[M+NH4]+ 206.16517 163.6
[M+K]+ 227.09451 151.1
[M+H-H2O]+ 171.12861 132.6
[M+HCOO]- 233.12955 166.2
[M+CH3COO]- 247.14520 202.2
[M+Na-2H]- 209.10602 150.2
[M]+ 188.13080 141.5
[M]- 188.13190 141.5
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