CID 96813

Schembl11236642

Structural Information

Molecular Formula
C12H15N3O6
SMILES
CCC(C)[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O6/c1-3-7(2)11(12(16)17)13-9-5-4-8(14(18)19)6-10(9)15(20)21/h4-7,11,13H,3H2,1-2H3,(H,16,17)/t7?,11-/m0/s1
InChIKey
PCZSORDQCDENOD-QRIDDKLISA-N
Compound name
(2S)-2-(2,4-dinitroanilino)-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.0961 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.103376 163.3
[M+Na]+ 320.085318 166.2
[M-H]- 296.088824 165.2
[M+NH4]+ 315.129923 188.9
[M+K]+ 336.059258 157.2
[M+H-H2O]+ 280.093360 165.3
[M+HCOO]- 342.094301 194.8
[M+CH3COO]- 356.109951 193.1
[M+Na-2H]- 318.070766 167.5
[M]+ 297.09555142 159.7
[M]- 297.09664858 159.7
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