Acetazolamide m4 (C10H14N4O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NN=C(S1)S(=O)(=O)NC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C10H14N4O9S2/c1-2(15)11-9-12-13-10(24-9)25(21,22)14-7-5(18)3(16)4(17)6(23-7)8(19)20/h3-7,14,16-18H,1H3,(H,19,20)(H,11,12,15)/t3-,4-,5+,6-,7?/m0/s1

InChIKey

DVMIHSXSBKMEIQ-VOJFLOGESA-N

Compound name

(2S,3S,4S,5R)-6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

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]+	399.027506	179.5
[M+Na]+	421.009448	183.0
[M-H]-	397.012954	178.4
[M+NH4]+	416.054053	184.8
[M+K]+	436.983388	180.6
[M+H-H2O]+	381.017490	173.7
[M+HCOO]-	443.018431	182.4
[M+CH3COO]-	457.034081	212.4
[M+Na-2H]-	418.994896	179.7
[M]+	398.01968142	179.6
[M]-	398.02077858	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.027506

179.5

[M+Na]+

421.009448

183.0

[M-H]-

397.012954

178.4

[M+NH4]+

416.054053

184.8

[M+K]+

436.983388

180.6

[M+H-H2O]+

381.017490

173.7

[M+HCOO]-

443.018431

182.4

[M+CH3COO]-

457.034081

212.4

[M+Na-2H]-

418.994896

179.7

[M]+

398.01968142

179.6

[M]-

398.02077858

179.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetazolamide m4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe