CID 66895

Prontosil

Structural Information

Molecular Formula

C₁₂H₁₃N₅O₂S

SMILES

C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N

InChI

InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)

InChIKey

ABBQGOCHXSPKHJ-UHFFFAOYSA-N

Compound name

4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 106
References: 8527
Patents: 291.079 Da
Monoisotopic Mass: 0.9
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]+	292.08628	161.6
[M+Na]+	314.06822	169.4
[M-H]-	290.07172	170.0
[M+NH4]+	309.11282	176.5
[M+K]+	330.04216	165.0
[M+H-H2O]+	274.07626	152.7
[M+HCOO]-	336.07720	186.4
[M+CH3COO]-	350.09285	213.7
[M+Na-2H]-	312.05367	167.0
[M]+	291.07845	160.3
[M]-	291.07955	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe