CID 203195

Brn 2658936

Structural Information

Molecular Formula
C18H29NO3
SMILES
CN(C)CCOC(=O)C=C1CCC(CC1)C2CCC(=O)CC2
InChI
InChI=1S/C18H29NO3/c1-19(2)11-12-22-18(21)13-14-3-5-15(6-4-14)16-7-9-17(20)10-8-16/h13,15-16H,3-12H2,1-2H3
InChIKey
KUHAWNWMQMPISO-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-[4-(4-oxocyclohexyl)cyclohexylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.22203 176.1
[M+Na]+ 330.20397 176.5
[M-H]- 306.20747 181.6
[M+NH4]+ 325.24857 190.5
[M+K]+ 346.17791 174.7
[M+H-H2O]+ 290.21201 168.0
[M+HCOO]- 352.21295 192.1
[M+CH3COO]- 366.22860 210.2
[M+Na-2H]- 328.18942 173.2
[M]+ 307.21420 170.7
[M]- 307.21530 170.7
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

No patent data available for this compound.