CID 139597625

Ns00000925

Structural Information

Molecular Formula
C16H25NO3
SMILES
CN(C)CC1CCCCC1(C2=CC(=CCC2=O)OC)O
InChI
InChI=1S/C16H25NO3/c1-17(2)11-12-6-4-5-9-16(12,19)14-10-13(20-3)7-8-15(14)18/h7,10,12,19H,4-6,8-9,11H2,1-3H3
InChIKey
WGXQSUYLNFXCHZ-UHFFFAOYSA-N
Compound name
2-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-methoxycyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.18344 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.190716 165.7
[M+Na]+ 302.172658 170.0
[M-H]- 278.176164 171.6
[M+NH4]+ 297.217263 183.3
[M+K]+ 318.146598 168.5
[M+H-H2O]+ 262.180700 158.8
[M+HCOO]- 324.181641 184.4
[M+CH3COO]- 338.197291 203.6
[M+Na-2H]- 300.158106 167.1
[M]+ 279.18289142 163.6
[M]- 279.18398858 163.6
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.