CID 1792

Dansyl acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃S

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O

InChI

InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)

InChIKey

BBEQQKBWUHCIOU-UHFFFAOYSA-N

Compound name

5-(dimethylamino)naphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 24
References: 4025
Patents: 251.06161 Da
Monoisotopic Mass: 2.2
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]+	252.06889	151.4
[M+Na]+	274.05083	160.3
[M-H]-	250.05433	156.5
[M+NH4]+	269.09543	170.1
[M+K]+	290.02477	157.4
[M+H-H2O]+	234.05887	145.6
[M+HCOO]-	296.05981	169.0
[M+CH3COO]-	310.07546	194.6
[M+Na-2H]-	272.03628	157.5
[M]+	251.06106	155.4
[M]-	251.06216	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe