PubChemLite - 2-(4-(2-((3-(5-(pyridin-2-ylthio)thiazol-2-yl)ureido)methyl)-1h-imidazol-4-yl)phenoxy)acetic acid (C21H18N6O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)SC2=CN=C(S2)NC(=O)NCC3=NC=C(N3)C4=CC=C(C=C4)OCC(=O)O

InChI

InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)

InChIKey

SSXCWVOQWRUMGN-UHFFFAOYSA-N

Compound name

2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]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]+	483.09038	201.1
[M+Na]+	505.07232	208.4
[M-H]-	481.07582	208.1
[M+NH4]+	500.11692	205.8
[M+K]+	521.04626	201.0
[M+H-H2O]+	465.08036	193.0
[M+HCOO]-	527.08130	212.6
[M+CH3COO]-	541.09695	208.4
[M+Na-2H]-	503.05777	201.1
[M]+	482.08255	205.3
[M]-	482.08365	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.09038

201.1

[M+Na]+

505.07232

208.4

[M-H]-

481.07582

208.1

[M+NH4]+

500.11692

205.8

[M+K]+

521.04626

201.0

[M+H-H2O]+

465.08036

193.0

[M+HCOO]-

527.08130

212.6

[M+CH3COO]-

541.09695

208.4

[M+Na-2H]-

503.05777

201.1

[M]+

482.08255

205.3

[M]-

482.08365

205.3

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

2-(4-(2-((3-(5-(pyridin-2-ylthio)thiazol-2-yl)ureido)methyl)-1h-imidazol-4-yl)phenoxy)acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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