CID 96807

N-(2,4-dinitrophenyl)-l-proline

Structural Information

Molecular Formula
C11H11N3O6
SMILES
C1C[C@H](N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1
InChIKey
MVZXUWLTGGBNHL-VIFPVBQESA-N
Compound name
(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

281.0648 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07208 160.2
[M+Na]+ 304.05402 164.1
[M-H]- 280.05752 164.3
[M+NH4]+ 299.09862 173.0
[M+K]+ 320.02796 154.1
[M+H-H2O]+ 264.06206 161.7
[M+HCOO]- 326.06300 181.4
[M+CH3COO]- 340.07865 184.6
[M+Na-2H]- 302.03947 165.6
[M]+ 281.06425 154.2
[M]- 281.06535 154.2
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