CID 4068248

Ferrostatin-1

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₂

SMILES

CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)N

InChI

InChI=1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3

InChIKey

UJHBVMHOBZBWMX-UHFFFAOYSA-N

Compound name

ethyl 3-amino-4-(cyclohexylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 346
References: 955
Patents: 262.16812 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	263.17540	161.9
[M+Na]+	285.15734	165.1
[M-H]-	261.16084	167.1
[M+NH4]+	280.20194	177.4
[M+K]+	301.13128	162.3
[M+H-H2O]+	245.16538	153.9
[M+HCOO]-	307.16632	182.7
[M+CH3COO]-	321.18197	201.2
[M+Na-2H]-	283.14279	163.6
[M]+	262.16757	156.9
[M]-	262.16867	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe