CID 121939

Dfma

Structural Information

Molecular Formula
C7H14F2N4O2
SMILES
C(CC(C(F)F)(C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4H,1-3,12H2,(H,14,15)(H4,10,11,13)
InChIKey
YEORLXJBCPPSOC-UHFFFAOYSA-N
Compound name
2-amino-5-(diaminomethylideneamino)-2-(difluoromethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

252
Patents

224.10847 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11575 146.5
[M+Na]+ 247.09769 150.2
[M-H]- 223.10119 142.5
[M+NH4]+ 242.14229 162.1
[M+K]+ 263.07163 149.7
[M+H-H2O]+ 207.10573 138.4
[M+HCOO]- 269.10667 166.3
[M+CH3COO]- 283.12232 198.7
[M+Na-2H]- 245.08314 146.6
[M]+ 224.10792 138.2
[M]- 224.10902 138.2
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