CID 15817226

178065-29-7

Structural Information

Molecular Formula
C12H15FN4O5
SMILES
CC(C)C[C@@H](C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
InChI
InChI=1S/C12H15FN4O5/c1-6(2)3-9(12(14)18)15-8-4-7(13)10(16(19)20)5-11(8)17(21)22/h4-6,9,15H,3H2,1-2H3,(H2,14,18)/t9-/m0/s1
InChIKey
WCOZOJGXDVGGIK-VIFPVBQESA-N
Compound name
(2S)-2-(5-fluoro-2,4-dinitroanilino)-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

314.10266 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10994 177.5
[M+Na]+ 337.09188 182.8
[M+NH4]+ 332.13648 185.5
[M+K]+ 353.06582 191.1
[M-H]- 313.09538 172.8
[M+Na-2H]- 335.07733 173.8
[M]+ 314.10211 178.8
[M]- 314.10321 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe