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

15
Patents

201.1266 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.133876 143.0
[M+Na]+ 224.115818 148.7
[M-H]- 200.119324 144.6
[M+NH4]+ 219.160423 155.5
[M+K]+ 240.089758 147.6
[M+H-H2O]+ 184.123860 128.3
[M+HCOO]- 246.124801 156.0
[M+CH3COO]- 260.140451 151.7
[M+Na-2H]- 222.101266 147.2
[M]+ 201.12605142 129.8
[M]- 201.12714858 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