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]+ 291.20671 166.4
[M+Na]+ 313.18865 169.0
[M-H]- 289.19215 170.4
[M+NH4]+ 308.23325 178.1
[M+K]+ 329.16259 171.1
[M+H-H2O]+ 273.19669 157.3
[M+HCOO]- 335.19763 181.2
[M+CH3COO]- 349.21328 204.4
[M+Na-2H]- 311.17410 166.3
[M]+ 290.19888 162.0
[M]- 290.19998 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.