CID 289724

Nsc151930

Structural Information

Molecular Formula

C₁₆H₂₁N₃O₃S

SMILES

CCOCCNC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N)N

InChI

InChI=1S/C16H21N3O3S/c1-2-22-10-9-19-16-8-7-14(11-15(16)18)23(20,21)13-5-3-12(17)4-6-13/h3-8,11,19H,2,9-10,17-18H2,1H3

InChIKey

CGMBBMHMMYSBIB-UHFFFAOYSA-N

Compound name

4-(4-aminophenyl)sulfonyl-1-N-(2-ethoxyethyl)benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 335.13037 Da
Monoisotopic Mass: 1.6
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]+	336.137646	176.0
[M+Na]+	358.119588	182.2
[M-H]-	334.123094	181.6
[M+NH4]+	353.164193	188.6
[M+K]+	374.093528	176.9
[M+H-H2O]+	318.127630	167.5
[M+HCOO]-	380.128571	195.4
[M+CH3COO]-	394.144221	214.6
[M+Na-2H]-	356.105036	178.7
[M]+	335.12982142	177.1
[M]-	335.13091858	177.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.