CID 62985

73857-20-2

Structural Information

Molecular Formula

C₁₃H₂₂N₄O₄S

SMILES

CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]

InChI

InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3

InChIKey

DFJVUWAHTQPQCV-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1-[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6
References: 2
Patents: 330.13617 Da
Monoisotopic Mass: -0.3
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]+	331.143446	175.6
[M+Na]+	353.125388	177.2
[M-H]-	329.128894	178.7
[M+NH4]+	348.169993	187.6
[M+K]+	369.099328	166.3
[M+H-H2O]+	313.133430	176.9
[M+HCOO]-	375.134371	194.7
[M+CH3COO]-	389.150021	200.8
[M+Na-2H]-	351.110836	182.5
[M]+	330.13562142	173.7
[M]-	330.13671858	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe