CID 80104

Gravitol

Structural Information

Molecular Formula
C16H25NO2
SMILES
CCN(CC)CCOC1=C(C=CC=C1OC)CC=C
InChI
InChI=1S/C16H25NO2/c1-5-9-14-10-8-11-15(18-4)16(14)19-13-12-17(6-2)7-3/h5,8,10-11H,1,6-7,9,12-13H2,2-4H3
InChIKey
BGBFVIKSTCLLDW-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(2-methoxy-6-prop-2-enylphenoxy)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

263.18854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.19582 164.6
[M+Na]+ 286.17776 170.4
[M-H]- 262.18126 169.1
[M+NH4]+ 281.22236 182.1
[M+K]+ 302.15170 168.6
[M+H-H2O]+ 246.18580 157.2
[M+HCOO]- 308.18674 189.0
[M+CH3COO]- 322.20239 206.2
[M+Na-2H]- 284.16321 167.2
[M]+ 263.18799 170.6
[M]- 263.18909 170.6
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

patents stripe