CID 56724843

3-(4-chlorophenyl)azepane hydrochloride

Structural Information

Molecular Formula
C12H16ClN
SMILES
C1CCNCC(C1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H16ClN/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11/h4-7,11,14H,1-3,8-9H2
InChIKey
PTYCKRPJEOXPQC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

209.09712 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.104396 143.7
[M+Na]+ 232.086338 148.5
[M-H]- 208.089844 147.4
[M+NH4]+ 227.130943 159.9
[M+K]+ 248.060278 147.5
[M+H-H2O]+ 192.094380 136.9
[M+HCOO]- 254.095321 156.8
[M+CH3COO]- 268.110971 154.4
[M+Na-2H]- 230.071786 147.9
[M]+ 209.09657142 135.9
[M]- 209.09766858 135.9
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