CID 3703122

790263-62-6

Structural Information

Molecular Formula

C₁₀H₁₄ClN₃O₄S

SMILES

CN(C)CCNS(=O)(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C10H14ClN3O4S/c1-13(2)6-5-12-19(17,18)8-3-4-9(11)10(7-8)14(15)16/h3-4,7,12H,5-6H2,1-2H3

InChIKey

TZBCQPREQVMHBZ-UHFFFAOYSA-N

Compound name

4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 307.03937 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]+	308.04665	162.8
[M+Na]+	330.02859	168.9
[M-H]-	306.03209	167.8
[M+NH4]+	325.07319	177.9
[M+K]+	346.00253	161.6
[M+H-H2O]+	290.03663	161.4
[M+HCOO]-	352.03757	179.6
[M+CH3COO]-	366.05322	200.9
[M+Na-2H]-	328.01404	168.4
[M]+	307.03882	166.4
[M]-	307.03992	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe