CID 41694

56046-62-9

Structural Information

Molecular Formula

C₁₂H₁₉N₃O₃S

SMILES

CCN(CCNS(=O)(=O)C)C1=CC(=C(C=C1)N=O)C

InChI

InChI=1S/C12H19N3O3S/c1-4-15(8-7-13-19(3,17)18)11-5-6-12(14-16)10(2)9-11/h5-6,9,13H,4,7-8H2,1-3H3

InChIKey

XWQURWIJAIIPQP-UHFFFAOYSA-N

Compound name

N-[2-(N-ethyl-3-methyl-4-nitrosoanilino)ethyl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 30
Patents: 285.11472 Da
Monoisotopic Mass: 1.3
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]+	286.12200	163.3
[M+Na]+	308.10394	169.8
[M-H]-	284.10744	169.6
[M+NH4]+	303.14854	179.9
[M+K]+	324.07788	168.2
[M+H-H2O]+	268.11198	155.3
[M+HCOO]-	330.11292	185.7
[M+CH3COO]-	344.12857	211.4
[M+Na-2H]-	306.08939	167.3
[M]+	285.11417	169.4
[M]-	285.11527	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe