CID 3072501

142744-13-6

Structural Information

Molecular Formula

C₁₆H₂₀N₄O₅S

SMILES

CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3

InChIKey

GWLYGKHENDIOMW-UHFFFAOYSA-N

Compound name

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,4-dinitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 380.11545 Da
Monoisotopic Mass: 3.2
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]+	381.122726	190.3
[M+Na]+	403.104668	192.1
[M-H]-	379.108174	198.1
[M+NH4]+	398.149273	200.2
[M+K]+	419.078608	181.9
[M+H-H2O]+	363.112710	189.7
[M+HCOO]-	425.113651	211.7
[M+CH3COO]-	439.129301	213.5
[M+Na-2H]-	401.090116	194.9
[M]+	380.11490142	191.0
[M]-	380.11599858	191.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.