CID 3061088

4-(4-chlorophenyl)-3-((dimethylamino)methyl)-1-oxaspiro(4.4)nonan-2-one

Structural Information

Molecular Formula
C17H22ClNO2
SMILES
CN(C)CC1C(C2(CCCC2)OC1=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H22ClNO2/c1-19(2)11-14-15(12-5-7-13(18)8-6-12)17(21-16(14)20)9-3-4-10-17/h5-8,14-15H,3-4,9-11H2,1-2H3
InChIKey
UBEDATQLZJIEQK-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-[(dimethylamino)methyl]-1-oxaspiro[4.4]nonan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

307.1339 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14118 174.5
[M+Na]+ 330.12312 181.6
[M-H]- 306.12662 185.0
[M+NH4]+ 325.16772 195.1
[M+K]+ 346.09706 178.1
[M+H-H2O]+ 290.13116 168.9
[M+HCOO]- 352.13210 191.6
[M+CH3COO]- 366.14775 206.7
[M+Na-2H]- 328.10857 173.7
[M]+ 307.13335 175.5
[M]- 307.13445 175.5
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