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]+ 162.068026 127.9
[M+Na]+ 184.049968 133.4
[M-H]- 160.053474 129.0
[M+NH4]+ 179.094573 146.2
[M+K]+ 200.023908 134.2
[M+H-H2O]+ 144.058010 122.3
[M+HCOO]- 206.058951 141.5
[M+CH3COO]- 220.074601 174.9
[M+Na-2H]- 182.035416 132.5
[M]+ 161.06020142 121.3
[M]- 161.06129858 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