CID 16775781

1-(3-chlorobenzoyl)-1,4-diazepane

Structural Information

Molecular Formula
C12H15ClN2O
SMILES
C1CNCCN(C1)C(=O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H15ClN2O/c13-11-4-1-3-10(9-11)12(16)15-7-2-5-14-6-8-15/h1,3-4,9,14H,2,5-8H2
InChIKey
GEOVIVQFRVLEID-UHFFFAOYSA-N
Compound name
(3-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 151.0
[M+Na]+ 261.07652 161.7
[M+NH4]+ 256.12112 158.1
[M+K]+ 277.05046 156.5
[M-H]- 237.08002 153.0
[M+Na-2H]- 259.06197 157.6
[M]+ 238.08675 153.2
[M]- 238.08785 153.2
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

No patent data available for this compound.