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

115
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 165.1
[M+Na]+ 337.09188 168.5
[M-H]- 313.09538 166.6
[M+NH4]+ 332.13648 199.3
[M+K]+ 353.06582 159.1
[M+H-H2O]+ 297.09992 165.8
[M+HCOO]- 359.10086 204.3
[M+CH3COO]- 373.11651 201.5
[M+Na-2H]- 335.07733 167.9
[M]+ 314.10211 159.4
[M]- 314.10321 159.4
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