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

12
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 143.0
[M+Na]+ 224.11582 148.7
[M-H]- 200.11932 144.6
[M+NH4]+ 219.16042 155.5
[M+K]+ 240.08976 147.6
[M+H-H2O]+ 184.12386 128.3
[M+HCOO]- 246.12480 156.0
[M+CH3COO]- 260.14045 151.7
[M+Na-2H]- 222.10127 147.2
[M]+ 201.12605 129.8
[M]- 201.12715 129.8
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