CID 16774148

1-(4-fluorobenzoyl)-1,4-diazepane hydrochloride

Structural Information

Molecular Formula
C12H15FN2O
SMILES
C1CNCCN(C1)C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H15FN2O/c13-11-4-2-10(3-5-11)12(16)15-8-1-6-14-7-9-15/h2-5,14H,1,6-9H2
InChIKey
QKGMEMWFVHNYLR-UHFFFAOYSA-N
Compound name
1,4-diazepan-1-yl-(4-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

222.11684 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.12412 145.0
[M+Na]+ 245.10606 148.7
[M-H]- 221.10956 146.7
[M+NH4]+ 240.15066 158.4
[M+K]+ 261.08000 149.4
[M+H-H2O]+ 205.11410 135.9
[M+HCOO]- 267.11504 159.7
[M+CH3COO]- 281.13069 154.7
[M+Na-2H]- 243.09151 148.2
[M]+ 222.11629 135.0
[M]- 222.11739 135.0
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