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]+ 239.094576 149.4
[M+Na]+ 261.076518 154.4
[M-H]- 237.080024 151.9
[M+NH4]+ 256.121123 163.1
[M+K]+ 277.050458 153.9
[M+H-H2O]+ 221.084560 140.9
[M+HCOO]- 283.085501 160.7
[M+CH3COO]- 297.101151 159.3
[M+Na-2H]- 259.061966 152.6
[M]+ 238.08675142 142.1
[M]- 238.08784858 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.