CID 14718555

N-(2,4-dinitro-5-fluorophenyl)-l-valinamide

Structural Information

Molecular Formula
C11H13FN4O5
SMILES
CC(C)[C@@H](C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
InChI
InChI=1S/C11H13FN4O5/c1-5(2)10(11(13)17)14-7-3-6(12)8(15(18)19)4-9(7)16(20)21/h3-5,10,14H,1-2H3,(H2,13,17)/t10-/m0/s1
InChIKey
ZTFFRKNPAXXEBL-JTQLQIEISA-N
Compound name
(2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

31
Patents

300.087 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09428 160.2
[M+Na]+ 323.07622 164.1
[M-H]- 299.07972 162.0
[M+NH4]+ 318.12082 195.5
[M+K]+ 339.05016 154.9
[M+H-H2O]+ 283.08426 161.2
[M+HCOO]- 345.08520 200.8
[M+CH3COO]- 359.10085 198.6
[M+Na-2H]- 321.06167 163.5
[M]+ 300.08645 154.3
[M]- 300.08755 154.3
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