CID 16625

1h-azepine, hexahydro-1-(2-chloroethyl)-, hydrochloride

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
2
Annotation Hits

0
References

505
Patents

161.09712 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.10440 129.9
[M+Na]+ 184.08634 134.2
[M-H]- 160.08984 131.7
[M+NH4]+ 179.13094 148.6
[M+K]+ 200.06028 135.4
[M+H-H2O]+ 144.09438 123.7
[M+HCOO]- 206.09532 144.1
[M+CH3COO]- 220.11097 178.3
[M+Na-2H]- 182.07179 135.1
[M]+ 161.09657 124.3
[M]- 161.09767 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