CID 6438751

2-(fluoromethyl)dehydroornithine ethyl ester

Structural Information

Molecular Formula
C8H15FN2O2
SMILES
CCOC(=O)C(CF)(/C=C/CN)N
InChI
InChI=1S/C8H15FN2O2/c1-2-13-7(12)8(11,6-9)4-3-5-10/h3-4H,2,5-6,10-11H2,1H3/b4-3+
InChIKey
RQVGWIPBGFYUQU-ONEGZZNKSA-N
Compound name
ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

190.11176 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.11904 142.6
[M+Na]+ 213.10098 148.2
[M-H]- 189.10448 140.3
[M+NH4]+ 208.14558 161.1
[M+K]+ 229.07492 146.8
[M+H-H2O]+ 173.10902 136.4
[M+HCOO]- 235.10996 163.8
[M+CH3COO]- 249.12561 186.3
[M+Na-2H]- 211.08643 145.7
[M]+ 190.11121 139.8
[M]- 190.11231 139.8
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