CID 28600676

2-(1,4-diazepan-1-yl)benzonitrile hydrochloride

Structural Information

Molecular Formula
C12H15N3
SMILES
C1CNCCN(C1)C2=CC=CC=C2C#N
InChI
InChI=1S/C12H15N3/c13-10-11-4-1-2-5-12(11)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2
InChIKey
QOYMNMBDKTWPNM-UHFFFAOYSA-N
Compound name
2-(1,4-diazepan-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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

literature stripe

Patent stripe

patents stripe