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]+ 217.144776 143.5
[M+Na]+ 239.126718 150.2
[M-H]- 215.130224 145.1
[M+NH4]+ 234.171323 155.1
[M+K]+ 255.100658 150.0
[M+H-H2O]+ 199.134760 127.1
[M+HCOO]- 261.135701 156.5
[M+CH3COO]- 275.151351 152.4
[M+Na-2H]- 237.112166 147.7
[M]+ 216.13695142 132.6
[M]- 216.13804858 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