CID 55460

1-methyl-4-(2-(3,4,5-trimethoxyphenyl)ethyl)hexahydro-1h-1,4-diazepine dihydrochloride

Structural Information

Molecular Formula
C17H28N2O3
SMILES
CN1CCCN(CC1)CCC2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C17H28N2O3/c1-18-7-5-8-19(11-10-18)9-6-14-12-15(20-2)17(22-4)16(13-14)21-3/h12-13H,5-11H2,1-4H3
InChIKey
IUIIJNWSSCADDA-UHFFFAOYSA-N
Compound name
1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.21 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.21728 171.3
[M+Na]+ 331.19922 175.5
[M-H]- 307.20272 175.6
[M+NH4]+ 326.24382 182.9
[M+K]+ 347.17316 178.0
[M+H-H2O]+ 291.20726 161.9
[M+HCOO]- 353.20820 187.8
[M+CH3COO]- 367.22385 208.3
[M+Na-2H]- 329.18467 171.9
[M]+ 308.20945 170.8
[M]- 308.21055 170.8
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.