CID 126431

Monofluoromethylornithine

Structural Information

Molecular Formula
C6H13FN2O2
SMILES
C(CC(CF)(C(=O)O)N)CN
InChI
InChI=1S/C6H13FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-4,8-9H2,(H,10,11)
InChIKey
PYSFCFGTQFSVRE-UHFFFAOYSA-N
Compound name
2,5-diamino-2-(fluoromethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

60
Patents

164.0961 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.10338 134.7
[M+Na]+ 187.08532 140.2
[M-H]- 163.08882 131.2
[M+NH4]+ 182.12992 153.4
[M+K]+ 203.05926 139.0
[M+H-H2O]+ 147.09336 129.0
[M+HCOO]- 209.09430 154.8
[M+CH3COO]- 223.10995 180.0
[M+Na-2H]- 185.07077 138.3
[M]+ 164.09555 130.1
[M]- 164.09665 130.1
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