CID 2736975

4-amino-2,2-difluoropentanedioic acid hydrochloride

Structural Information

Molecular Formula
C5H7F2NO4
SMILES
C(C(C(=O)O)N)C(C(=O)O)(F)F
InChI
InChI=1S/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)
InChIKey
LLRDKDQMMRICLM-UHFFFAOYSA-N
Compound name
4-amino-2,2-difluoropentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

183.03432 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.04160 132.8
[M+Na]+ 206.02354 138.9
[M-H]- 182.02704 127.4
[M+NH4]+ 201.06814 150.2
[M+K]+ 221.99748 138.4
[M+H-H2O]+ 166.03158 126.8
[M+HCOO]- 228.03252 149.0
[M+CH3COO]- 242.04817 178.0
[M+Na-2H]- 204.00899 134.4
[M]+ 183.03377 127.4
[M]- 183.03487 127.4
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