CID 12613736

Sodium4-azidobenzene-1-sulfonate

Structural Information

Molecular Formula

C₆H₅N₃O₃S

SMILES

C1=CC(=CC=C1N=[N+]=[N-])S(=O)(=O)O

InChI

InChI=1S/C6H5N3O3S/c7-9-8-5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)

InChIKey

ZKZNWRUUTQNYTH-UHFFFAOYSA-N

Compound name

4-azidobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 141
Patents: 199.00516 Da
Monoisotopic Mass: 1.6
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]+	200.01244	134.4
[M+Na]+	221.99438	142.5
[M-H]-	197.99788	140.0
[M+NH4]+	217.03898	153.2
[M+K]+	237.96832	135.2
[M+H-H2O]+	182.00242	132.5
[M+HCOO]-	244.00336	159.0
[M+CH3COO]-	258.01901	178.7
[M+Na-2H]-	219.97983	144.6
[M]+	199.00461	133.2
[M]-	199.00571	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe