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
7
Annotation Hits

265
References

1556
Patents

386.04773 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.055006 177.9
[M+Na]+ 409.036948 185.7
[M-H]- 385.040454 182.4
[M+NH4]+ 404.081553 191.8
[M+K]+ 425.010888 175.2
[M+H-H2O]+ 369.044990 175.0
[M+HCOO]- 431.045931 195.5
[M+CH3COO]- 445.061581 220.8
[M+Na-2H]- 407.022396 176.6
[M]+ 386.04718142 198.1
[M]- 386.04827858 198.1
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