CID 3998

Mafenide

Structural Information

Molecular Formula

C₇H₁₀N₂O₂S

SMILES

C1=CC(=CC=C1CN)S(=O)(=O)N

InChI

InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)

InChIKey

TYMRLRRVMHJFTF-UHFFFAOYSA-N

Compound name

4-(aminomethyl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 330
References: 21608
Patents: 186.0463 Da
Monoisotopic Mass: -0.7
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]+	187.05358	136.1
[M+Na]+	209.03552	144.3
[M-H]-	185.03902	139.2
[M+NH4]+	204.08012	155.2
[M+K]+	225.00946	140.9
[M+H-H2O]+	169.04356	130.2
[M+HCOO]-	231.04450	155.7
[M+CH3COO]-	245.06015	181.5
[M+Na-2H]-	207.02097	140.6
[M]+	186.04575	135.0
[M]-	186.04685	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe