PubChemLite - 491577-61-8 (C25H31N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)C(C)C)C2=CC=C(C=C2)OCCCCCOC3=CC=C(C=C3)/C(=N/O)/N

InChI

InChI=1S/C25H31N3O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29/h7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28)

InChIKey

JDXVNCOKDAGOAM-UHFFFAOYSA-N

Compound name

N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide

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]+	454.21590	211.7
[M+Na]+	476.19784	215.9
[M-H]-	452.20134	219.4
[M+NH4]+	471.24244	220.5
[M+K]+	492.17178	210.3
[M+H-H2O]+	436.20588	201.6
[M+HCOO]-	498.20682	228.3
[M+CH3COO]-	512.22247	237.0
[M+Na-2H]-	474.18329	207.3
[M]+	453.20807	217.0
[M]-	453.20917	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.21590

211.7

[M+Na]+

476.19784

215.9

[M-H]-

452.20134

219.4

[M+NH4]+

471.24244

220.5

[M+K]+

492.17178

210.3

[M+H-H2O]+

436.20588

201.6

[M+HCOO]-

498.20682

228.3

[M+CH3COO]-

512.22247

237.0

[M+Na-2H]-

474.18329

207.3

[M]+

453.20807

217.0

[M]-

453.20917

217.0

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

491577-61-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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