CID 55460

1h-1,4-diazepine, hexahydro-1-methyl-4-(2-(3,4,5-trimethoxyphenyl)ethyl)-, 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]+ 309.217276 171.3
[M+Na]+ 331.199218 175.5
[M-H]- 307.202724 175.6
[M+NH4]+ 326.243823 182.9
[M+K]+ 347.173158 178.0
[M+H-H2O]+ 291.207260 161.9
[M+HCOO]- 353.208201 187.8
[M+CH3COO]- 367.223851 208.3
[M+Na-2H]- 329.184666 171.9
[M]+ 308.20945142 170.8
[M]- 308.21054858 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.