CID 16625

1-(2-chloroethyl)azepane

Structural Information

Molecular Formula
C8H16ClN
SMILES
C1CCCN(CC1)CCCl
InChI
InChI=1S/C8H16ClN/c9-5-8-10-6-3-1-2-4-7-10/h1-8H2
InChIKey
FEZWHSLWYVTEDN-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)azepane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

561
Patents

161.09712 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.104396 129.9
[M+Na]+ 184.086338 134.2
[M-H]- 160.089844 131.7
[M+NH4]+ 179.130943 148.6
[M+K]+ 200.060278 135.4
[M+H-H2O]+ 144.094380 123.7
[M+HCOO]- 206.095321 144.1
[M+CH3COO]- 220.110971 178.3
[M+Na-2H]- 182.071786 135.1
[M]+ 161.09657142 124.3
[M]- 161.09766858 124.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe