CID 91621

1,5-i-aedans

Structural Information

Molecular Formula

C₁₄H₁₅IN₂O₄S

SMILES

C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CI

InChI

InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)

InChIKey

ZMERMCRYYFRELX-UHFFFAOYSA-N

Compound name

5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 292
References: 7269
Patents: 433.97974 Da
Monoisotopic Mass: 1.9
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]+	434.98702	187.3
[M+Na]+	456.96896	186.1
[M-H]-	432.97246	182.7
[M+NH4]+	452.01356	196.3
[M+K]+	472.94290	187.6
[M+H-H2O]+	416.97700	176.4
[M+HCOO]-	478.97794	198.4
[M+CH3COO]-	492.99359	214.0
[M+Na-2H]-	454.95441	179.7
[M]+	433.97919	186.6
[M]-	433.98029	186.6

Literature stripe

literature stripe

Patent stripe

patents stripe