CID 3051169

67293-57-6

Structural Information

Molecular Formula
C16H27NO3
SMILES
CCCCCC(CC1=CC(=C(C(=C1)OC)OC)OC)N
InChI
InChI=1S/C16H27NO3/c1-5-6-7-8-13(17)9-12-10-14(18-2)16(20-4)15(11-12)19-3/h10-11,13H,5-9,17H2,1-4H3
InChIKey
QAYOKGOYZRYNSU-UHFFFAOYSA-N
Compound name
1-(3,4,5-trimethoxyphenyl)heptan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1991 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.20638 169.7
[M+Na]+ 304.18832 175.5
[M-H]- 280.19182 172.5
[M+NH4]+ 299.23292 185.7
[M+K]+ 320.16226 173.8
[M+H-H2O]+ 264.19636 162.5
[M+HCOO]- 326.19730 191.9
[M+CH3COO]- 340.21295 207.1
[M+Na-2H]- 302.17377 170.0
[M]+ 281.19855 175.2
[M]- 281.19965 175.2
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.