CID 28775025

6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile

Structural Information

Molecular Formula
C12H16N4
SMILES
CN1CCCN(CC1)C2=NC=C(C=C2)C#N
InChI
InChI=1S/C12H16N4/c1-15-5-2-6-16(8-7-15)12-4-3-11(9-13)10-14-12/h3-4,10H,2,5-8H2,1H3
InChIKey
NHPUQCLXYUTUAT-UHFFFAOYSA-N
Compound name
6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

216.1375 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14478 143.5
[M+Na]+ 239.12672 150.2
[M-H]- 215.13022 145.1
[M+NH4]+ 234.17132 155.1
[M+K]+ 255.10066 150.0
[M+H-H2O]+ 199.13476 127.1
[M+HCOO]- 261.13570 156.5
[M+CH3COO]- 275.15135 152.4
[M+Na-2H]- 237.11217 147.7
[M]+ 216.13695 132.6
[M]- 216.13805 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe