CID 3051169

1-(3,4,5-trimethoxyphenyl)heptan-2-amine

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]+ 282.206376 169.7
[M+Na]+ 304.188318 175.5
[M-H]- 280.191824 172.5
[M+NH4]+ 299.232923 185.7
[M+K]+ 320.162258 173.8
[M+H-H2O]+ 264.196360 162.5
[M+HCOO]- 326.197301 191.9
[M+CH3COO]- 340.212951 207.1
[M+Na-2H]- 302.173766 170.0
[M]+ 281.19855142 175.2
[M]- 281.19964858 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.