CID 6438668

Mfmome

Structural Information

Molecular Formula

C₇H₁₃FN₂O₂

SMILES

COC(=O)C(CF)(/C=C/CN)N

InChI

InChI=1S/C7H13FN2O2/c1-12-6(11)7(10,5-8)3-2-4-9/h2-3H,4-5,9-10H2,1H3/b3-2+

InChIKey

KIQXCFBLXGRXPY-NSCUHMNNSA-N

Compound name

methyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 15
Patents: 176.0961 Da
Monoisotopic Mass: -1.1
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]+	177.10338	138.0
[M+Na]+	199.08532	144.0
[M-H]-	175.08882	135.9
[M+NH4]+	194.12992	157.1
[M+K]+	215.05926	142.9
[M+H-H2O]+	159.09336	132.0
[M+HCOO]-	221.09430	159.5
[M+CH3COO]-	235.10995	183.3
[M+Na-2H]-	197.07077	141.7
[M]+	176.09555	134.9
[M]-	176.09665	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe