CID 54205604

3-(chloromethyl)azepan-2-one

Structural Information

Molecular Formula
C7H12ClNO
SMILES
C1CCNC(=O)C(C1)CCl
InChI
InChI=1S/C7H12ClNO/c8-5-6-3-1-2-4-9-7(6)10/h6H,1-5H2,(H,9,10)
InChIKey
PSGLQLMBMXDUEM-UHFFFAOYSA-N
Compound name
3-(chloromethyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

161.06075 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06803 127.9
[M+Na]+ 184.04997 133.4
[M-H]- 160.05347 129.0
[M+NH4]+ 179.09457 146.2
[M+K]+ 200.02391 134.2
[M+H-H2O]+ 144.05801 122.3
[M+HCOO]- 206.05895 141.5
[M+CH3COO]- 220.07460 174.9
[M+Na-2H]- 182.03542 132.5
[M]+ 161.06020 121.3
[M]- 161.06130 121.3
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