CID 3051165

67293-52-1

Structural Information

Molecular Formula
C17H29NO3
SMILES
CCCCCCC(CC1=CC(=C(C(=C1)OC)OC)OC)N
InChI
InChI=1S/C17H29NO3/c1-5-6-7-8-9-14(18)10-13-11-15(19-2)17(21-4)16(12-13)20-3/h11-12,14H,5-10,18H2,1-4H3
InChIKey
KMLNVPCGVUWXEK-UHFFFAOYSA-N
Compound name
1-(3,4,5-trimethoxyphenyl)octan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.21475 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.22203 174.3
[M+Na]+ 318.20397 179.7
[M-H]- 294.20747 176.9
[M+NH4]+ 313.24857 189.8
[M+K]+ 334.17791 177.7
[M+H-H2O]+ 278.21201 166.9
[M+HCOO]- 340.21295 196.2
[M+CH3COO]- 354.22860 210.1
[M+Na-2H]- 316.18942 174.0
[M]+ 295.21420 180.2
[M]- 295.21530 180.2
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

No patent data available for this compound.