CID 146034055

Dtxsid001028627

Structural Information

Molecular Formula

C₁₁H₁₅N₅O₇S₂

SMILES

CS(=O)(=O)NCC1=CC(=C(C=C1)C(=O)O)S(=O)(=O)NC(=O)N=C(N)N

InChI

InChI=1S/C11H15N5O7S2/c1-24(20,21)14-5-6-2-3-7(9(17)18)8(4-6)25(22,23)16-11(19)15-10(12)13/h2-4,14H,5H2,1H3,(H,17,18)(H5,12,13,15,16,19)

InChIKey

LTPHNEVAZNBIID-UHFFFAOYSA-N

Compound name

2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 393.0413 Da
Monoisotopic Mass: -1.4
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]+	394.048576	181.0
[M+Na]+	416.030518	183.2
[M-H]-	392.034024	181.6
[M+NH4]+	411.075123	188.9
[M+K]+	432.004458	179.6
[M+H-H2O]+	376.038560	172.2
[M+HCOO]-	438.039501	192.7
[M+CH3COO]-	452.055151	224.5
[M+Na-2H]-	414.015966	184.3
[M]+	393.04075142	180.0
[M]-	393.04184858	180.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.