CID 3047837

Phthalylsulfamethizole

Structural Information

Molecular Formula

C₁₇H₁₄N₄O₅S₂

SMILES

CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C17H14N4O5S2/c1-10-19-20-17(27-10)21-28(25,26)12-8-6-11(7-9-12)18-15(22)13-4-2-3-5-14(13)16(23)24/h2-9H,1H3,(H,18,22)(H,20,21)(H,23,24)

InChIKey

IVOLPXGGYPYZOM-UHFFFAOYSA-N

Compound name

2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 23
Patents: 418.04056 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]+	419.047836	192.9
[M+Na]+	441.029778	199.7
[M-H]-	417.033284	199.1
[M+NH4]+	436.074383	201.0
[M+K]+	457.003718	193.7
[M+H-H2O]+	401.037820	184.9
[M+HCOO]-	463.038761	204.0
[M+CH3COO]-	477.054411	220.5
[M+Na-2H]-	439.015226	194.7
[M]+	418.04001142	195.7
[M]-	418.04110858	195.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe