CID 97001

Methionine, n-(2,4-dinitrophenyl)-

Structural Information

Molecular Formula
C11H13N3O6S
SMILES
CSCCC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O6S/c1-21-5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)
InChIKey
DOHZIJDJOSBJFP-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

315.05252 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05980 165.6
[M+Na]+ 338.04174 167.9
[M-H]- 314.04524 167.1
[M+NH4]+ 333.08634 176.5
[M+K]+ 354.01568 157.0
[M+H-H2O]+ 298.04978 166.8
[M+HCOO]- 360.05072 183.2
[M+CH3COO]- 374.06637 193.2
[M+Na-2H]- 336.02719 169.6
[M]+ 315.05197 163.0
[M]- 315.05307 163.0
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