CID 54158

Mebrofenin

Structural Information

Molecular Formula
C15H19BrN2O5
SMILES
CC1=CC(=C(C(=C1NC(=O)CN(CC(=O)O)CC(=O)O)C)Br)C
InChI
InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)
InChIKey
MHPZZZZLAQGTHT-UHFFFAOYSA-N
Compound name
2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

265
References

1689
Patents

386.04773 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05501 177.3
[M+Na]+ 409.03695 175.9
[M+NH4]+ 404.08155 177.6
[M+K]+ 425.01089 179.4
[M-H]- 385.04045 175.1
[M+Na-2H]- 407.02240 175.5
[M]+ 386.04718 174.7
[M]- 386.04828 174.7
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