CID 42865

Roxadimate

Structural Information

Molecular Formula
C15H23NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)N(CC(C)O)CC(C)O
InChI
InChI=1S/C15H23NO4/c1-4-20-15(19)13-5-7-14(8-6-13)16(9-11(2)17)10-12(3)18/h5-8,11-12,17-18H,4,9-10H2,1-3H3
InChIKey
CBZHHQOZZQEZNJ-UHFFFAOYSA-N
Compound name
ethyl 4-[bis(2-hydroxypropyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8448
Patents

281.16272 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.17000 168.0
[M+Na]+ 304.15194 171.5
[M-H]- 280.15544 169.6
[M+NH4]+ 299.19654 182.6
[M+K]+ 320.12588 171.0
[M+H-H2O]+ 264.15998 161.0
[M+HCOO]- 326.16092 187.2
[M+CH3COO]- 340.17657 203.1
[M+Na-2H]- 302.13739 167.2
[M]+ 281.16217 170.3
[M]- 281.16327 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe