CID 123549

61832-41-5

Structural Information

Molecular Formula

C₄H₈N₂O₂S

SMILES

CNC(=C[N+](=O)[O-])SC

InChI

InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3

InChIKey

YQFHPXZGXNYYLD-UHFFFAOYSA-N

Compound name

N-methyl-1-methylsulfanyl-2-nitroethenamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 334
Patents: 148.03065 Da
Monoisotopic Mass: 1.0
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]+	149.03793	127.0
[M+Na]+	171.01987	136.2
[M+NH4]+	166.06447	134.8
[M+K]+	186.99381	132.5
[M-H]-	147.02337	128.0
[M+Na-2H]-	169.00532	129.8
[M]+	148.03010	128.6
[M]-	148.03120	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe