CID 66693

92-09-1

Structural Information

Molecular Formula

C₁₂H₂₁N₃O₂S

SMILES

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

InChI

InChI=1S/C12H21N3O2S/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11/h5-6,9,14H,4,7-8,13H2,1-3H3

InChIKey

NPKFETRYYSUTEC-UHFFFAOYSA-N

Compound name

N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 16
References: 7897
Patents: 271.13544 Da
Monoisotopic Mass: 1.2
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]+	272.14272	161.3
[M+Na]+	294.12466	167.4
[M-H]-	270.12816	165.7
[M+NH4]+	289.16926	177.8
[M+K]+	310.09860	164.6
[M+H-H2O]+	254.13270	153.9
[M+HCOO]-	316.13364	181.3
[M+CH3COO]-	330.14929	207.0
[M+Na-2H]-	292.11011	163.7
[M]+	271.13489	163.9
[M]-	271.13599	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe