CID 344243

N-(3,5-dinitrobenzoyl)-dl-leucine

Structural Information

Molecular Formula
C13H15N3O7
SMILES
CC(C)CC(C(=O)O)NC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O7/c1-7(2)3-11(13(18)19)14-12(17)8-4-9(15(20)21)6-10(5-8)16(22)23/h4-7,11H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKey
DIOBIOPCRMWGAT-UHFFFAOYSA-N
Compound name
2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

112
Patents

325.091 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.098276 168.9
[M+Na]+ 348.080218 193.0
[M-H]- 324.083724 188.8
[M+NH4]+ 343.124823 190.9
[M+K]+ 364.054158 162.5
[M+H-H2O]+ 308.088260 170.6
[M+HCOO]- 370.089201 192.3
[M+CH3COO]- 384.104851 197.1
[M+Na-2H]- 346.065666 171.9
[M]+ 325.09045142 173.8
[M]- 325.09154858 173.8
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