CID 23617176

(2,4-diamino-3-ethyl-2,4-dimethylpentan-3-yl) benzoate

Structural Information

Molecular Formula
C16H26N2O2
SMILES
CCC(C(C)(C)N)(C(C)(C)N)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C16H26N2O2/c1-6-16(14(2,3)17,15(4,5)18)20-13(19)12-10-8-7-9-11-12/h7-11H,6,17-18H2,1-5H3
InChIKey
AFEZLJBNMNNPJJ-UHFFFAOYSA-N
Compound name
(2,4-diamino-3-ethyl-2,4-dimethylpentan-3-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.19943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.206706 167.8
[M+Na]+ 301.188648 171.7
[M-H]- 277.192154 169.9
[M+NH4]+ 296.233253 182.7
[M+K]+ 317.162588 170.0
[M+H-H2O]+ 261.196690 161.9
[M+HCOO]- 323.197631 185.7
[M+CH3COO]- 337.213281 205.8
[M+Na-2H]- 299.174096 172.4
[M]+ 278.19888142 166.6
[M]- 278.19997858 166.6
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.