CID 16777333

1-(2-chlorobenzoyl)-1,4-diazepane

Structural Information

Molecular Formula
C12H15ClN2O
SMILES
C1CNCCN(C1)C(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C12H15ClN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2
InChIKey
DFHPBCHUERHVNX-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.0873 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09458 149.4
[M+Na]+ 261.07652 154.4
[M-H]- 237.08002 151.9
[M+NH4]+ 256.12112 163.1
[M+K]+ 277.05046 153.9
[M+H-H2O]+ 221.08456 140.9
[M+HCOO]- 283.08550 160.7
[M+CH3COO]- 297.10115 159.3
[M+Na-2H]- 259.06197 152.6
[M]+ 238.08675 142.1
[M]- 238.08785 142.1
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

No patent data available for this compound.