CID 28410929

4-(1,4-diazepan-1-yl)benzonitrile

Structural Information

Molecular Formula
C12H15N3
SMILES
C1CNCCN(C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C12H15N3/c13-10-11-2-4-12(5-3-11)15-8-1-6-14-7-9-15/h2-5,14H,1,6-9H2
InChIKey
ZWFKQDNBYURKLD-UHFFFAOYSA-N
Compound name
4-(1,4-diazepan-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

201.1266 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.13388 150.9
[M+Na]+ 224.11582 160.8
[M+NH4]+ 219.16042 155.0
[M+K]+ 240.08976 152.4
[M-H]- 200.11932 146.6
[M+Na-2H]- 222.10127 155.0
[M]+ 201.12605 150.2
[M]- 201.12715 150.2
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