CID 67181

Sulfamelazine

Structural Information

Molecular Formula

C₁₃H₁₄N₄O₃S

SMILES

CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C

InChI

InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)

InChIKey

PHFJZKMLXDFUNB-UHFFFAOYSA-N

Compound name

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 186
Patents: 306.07867 Da
Monoisotopic Mass: 0.0
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]+	307.08595	167.8
[M+Na]+	329.06789	175.7
[M-H]-	305.07139	172.4
[M+NH4]+	324.11249	179.6
[M+K]+	345.04183	171.1
[M+H-H2O]+	289.07593	159.0
[M+HCOO]-	351.07687	185.3
[M+CH3COO]-	365.09252	204.9
[M+Na-2H]-	327.05334	173.2
[M]+	306.07812	169.8
[M]-	306.07922	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe