CID 102651

N2-(2,4-dinitrophenyl)-l-arginine

Structural Information

Molecular Formula

C₁₂H₁₆N₆O₆

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C12H16N6O6/c13-12(14)15-5-1-2-9(11(19)20)16-8-4-3-7(17(21)22)6-10(8)18(23)24/h3-4,6,9,16H,1-2,5H2,(H,19,20)(H4,13,14,15)

InChIKey

GZJXZYUXRVBOAH-UHFFFAOYSA-N

Compound name

5-(diaminomethylideneamino)-2-(2,4-dinitroanilino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 340.11313 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.120406	166.8
[M+Na]+	363.102348	224.4
[M-H]-	339.105854	220.5
[M+NH4]+	358.146953	214.3
[M+K]+	379.076288	158.5
[M+H-H2O]+	323.110390	166.7
[M+HCOO]-	385.111331	217.5
[M+CH3COO]-	399.126981	207.4
[M+Na-2H]-	361.087796	171.5
[M]+	340.11258142	194.1
[M]-	340.11367858	194.1

Literature stripe

literature stripe

Patent stripe

patents stripe