CID 34477

Brn 1653733

Structural Information

Molecular Formula
C20H32ClNO
SMILES
CCC(C)C(CN1CCCCCC1)C2=C(C=CC(=C2)Cl)OCC
InChI
InChI=1S/C20H32ClNO/c1-4-16(3)19(15-22-12-8-6-7-9-13-22)18-14-17(21)10-11-20(18)23-5-2/h10-11,14,16,19H,4-9,12-13,15H2,1-3H3
InChIKey
ADHODZSRIRPKGX-UHFFFAOYSA-N
Compound name
1-[2-(5-chloro-2-ethoxyphenyl)-3-methylpentyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

337.21725 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.22453 178.8
[M+Na]+ 360.20647 181.2
[M-H]- 336.20997 183.1
[M+NH4]+ 355.25107 191.0
[M+K]+ 376.18041 180.9
[M+H-H2O]+ 320.21451 170.7
[M+HCOO]- 382.21545 189.2
[M+CH3COO]- 396.23110 213.1
[M+Na-2H]- 358.19192 176.7
[M]+ 337.21670 176.2
[M]- 337.21780 176.2
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