CID 2724036

50402-57-8

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

C1=CC2=C(C(=C1)NCCN)C(=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C12H14N2O3S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)

InChIKey

XCNDHKWVELDQPO-UHFFFAOYSA-N

Compound name

8-(2-aminoethylamino)naphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 266.0725 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]+	267.079776	154.8
[M+Na]+	289.061718	162.5
[M-H]-	265.065224	157.5
[M+NH4]+	284.106323	171.4
[M+K]+	305.035658	157.7
[M+H-H2O]+	249.069760	148.6
[M+HCOO]-	311.070701	172.2
[M+CH3COO]-	325.086351	195.9
[M+Na-2H]-	287.047166	161.1
[M]+	266.07195142	155.6
[M]-	266.07304858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe