CID 202138

7550-11-0

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CCOC(=O)C(C1=CC=C(C=C1)C)N2CCCN(CC2)C
InChI
InChI=1S/C17H26N2O2/c1-4-21-17(20)16(15-8-6-14(2)7-9-15)19-11-5-10-18(3)12-13-19/h6-9,16H,4-5,10-13H2,1-3H3
InChIKey
HYRVBWFGKCMEPY-UHFFFAOYSA-N
Compound name
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.206706 166.4
[M+Na]+ 313.188648 169.0
[M-H]- 289.192154 170.4
[M+NH4]+ 308.233253 178.1
[M+K]+ 329.162588 171.1
[M+H-H2O]+ 273.196690 157.3
[M+HCOO]- 335.197631 181.2
[M+CH3COO]- 349.213281 204.4
[M+Na-2H]- 311.174096 166.3
[M]+ 290.19888142 162.0
[M]- 290.19997858 162.0
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.