CID 629477

53332-27-7

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₄S

SMILES

CC(C(=O)O)NS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C

InChI

InChI=1S/C15H18N2O4S/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3/h4-10,16H,1-3H3,(H,18,19)

InChIKey

JCIYZTBXUJCAMW-UHFFFAOYSA-N

Compound name

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 297
Patents: 322.09872 Da
Monoisotopic Mass: 2.4
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]+	323.105996	170.1
[M+Na]+	345.087938	175.8
[M-H]-	321.091444	174.3
[M+NH4]+	340.132543	184.8
[M+K]+	361.061878	173.5
[M+H-H2O]+	305.095980	163.3
[M+HCOO]-	367.096921	185.8
[M+CH3COO]-	381.112571	211.9
[M+Na-2H]-	343.073386	173.5
[M]+	322.09817142	173.7
[M]-	322.09926858	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe