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

14
Patents

209.09712 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.10440 143.7
[M+Na]+ 232.08634 148.5
[M-H]- 208.08984 147.4
[M+NH4]+ 227.13094 159.9
[M+K]+ 248.06028 147.5
[M+H-H2O]+ 192.09438 136.9
[M+HCOO]- 254.09532 156.8
[M+CH3COO]- 268.11097 154.4
[M+Na-2H]- 230.07179 147.9
[M]+ 209.09657 135.9
[M]- 209.09767 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