CID 3035401

61832-41-5

Structural Information

Molecular Formula

C₄H₈N₂O₂S

SMILES

CN/C(=C\[N+](=O)[O-])/SC

InChI

InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+

InChIKey

YQFHPXZGXNYYLD-ONEGZZNKSA-N

Compound name

(E)-N-methyl-1-methylsulfanyl-2-nitroethenamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
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	133.1
[M-H]-	147.02337	127.5
[M+NH4]+	166.06447	147.5
[M+K]+	186.99381	127.9
[M+H-H2O]+	131.02791	126.3
[M+HCOO]-	193.02885	147.1
[M+CH3COO]-	207.04450	169.8
[M+Na-2H]-	169.00532	131.5
[M]+	148.03010	125.6
[M]-	148.03120	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe