CID 29393

Oryzalin

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₆S

SMILES

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

InChI

InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

InChIKey

UNAHYJYOSSSJHH-UHFFFAOYSA-N

Compound name

4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 336
References: 27036
Patents: 346.0947 Da
Monoisotopic Mass: 2.1
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]+	347.101976	173.2
[M+Na]+	369.083918	176.5
[M-H]-	345.087424	177.1
[M+NH4]+	364.128523	207.7
[M+K]+	385.057858	166.0
[M+H-H2O]+	329.091960	173.9
[M+HCOO]-	391.092901	218.4
[M+CH3COO]-	405.108551	205.1
[M+Na-2H]-	367.069366	179.5
[M]+	346.09415142	172.2
[M]-	346.09524858	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe