CID 20848

Nitralin

Structural Information

Molecular Formula

C₁₃H₁₉N₃O₆S

SMILES

CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3

InChIKey

UMKANAFDOQQUKE-UHFFFAOYSA-N

Compound name

4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 8
References: 11867
Patents: 345.09946 Da
Monoisotopic Mass: 3.7
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]+	346.106736	176.5
[M+Na]+	368.088678	180.5
[M-H]-	344.092184	181.0
[M+NH4]+	363.133283	205.0
[M+K]+	384.062618	170.2
[M+H-H2O]+	328.096720	177.6
[M+HCOO]-	390.097661	216.0
[M+CH3COO]-	404.113311	204.1
[M+Na-2H]-	366.074126	182.3
[M]+	345.09891142	177.7
[M]-	345.10000858	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe