PubChemLite - 126598-13-8 (C21H19BrN4O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C21H19BrN4O5S/c1-29-14-8-12(9-15(30-2)19(14)31-3)20-23-24-21-26(20)25-18(16(32-21)10-17(27)28)11-4-6-13(22)7-5-11/h4-9,16H,10H2,1-3H3,(H,27,28)

InChIKey

QMTCKSSIBUMLCT-UHFFFAOYSA-N

Compound name

2-[6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic 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]+	519.03322	200.4
[M+Na]+	541.01516	212.3
[M-H]-	517.01866	208.3
[M+NH4]+	536.05976	208.5
[M+K]+	556.98910	200.5
[M+H-H2O]+	501.02320	198.2
[M+HCOO]-	563.02414	209.7
[M+CH3COO]-	577.03979	210.6
[M+Na-2H]-	539.00061	200.6
[M]+	518.02539	226.3
[M]-	518.02649	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.03322

200.4

[M+Na]+

541.01516

212.3

[M-H]-

517.01866

208.3

[M+NH4]+

536.05976

208.5

[M+K]+

556.98910

200.5

[M+H-H2O]+

501.02320

198.2

[M+HCOO]-

563.02414

209.7

[M+CH3COO]-

577.03979

210.6

[M+Na-2H]-

539.00061

200.6

[M]+

518.02539

226.3

[M]-

518.02649

226.3

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

126598-13-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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