PubChemLite - 2137567-23-6 (C26H20N2O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC4=CC(=CC=C4)C5=NC(=CS5)C(=O)O

InChI

InChI=1S/C26H20N2O4S/c29-25(30)23-15-33-24(28-23)17-7-5-6-16(12-17)13-27-26(31)32-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22H,13-14H2,(H,27,31)(H,29,30)

InChIKey

KDWVJOKQJCHCEB-UHFFFAOYSA-N

Compound name

2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-1,3-thiazole-4-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]+	457.12166	207.4
[M+Na]+	479.10360	214.3
[M-H]-	455.10710	217.2
[M+NH4]+	474.14820	219.5
[M+K]+	495.07754	208.5
[M+H-H2O]+	439.11164	200.0
[M+HCOO]-	501.11258	222.7
[M+CH3COO]-	515.12823	216.2
[M+Na-2H]-	477.08905	206.2
[M]+	456.11383	212.6
[M]-	456.11493	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.12166

207.4

[M+Na]+

479.10360

214.3

[M-H]-

455.10710

217.2

[M+NH4]+

474.14820

219.5

[M+K]+

495.07754

208.5

[M+H-H2O]+

439.11164

200.0

[M+HCOO]-

501.11258

222.7

[M+CH3COO]-

515.12823

216.2

[M+Na-2H]-

477.08905

206.2

[M]+

456.11383

212.6

[M]-

456.11493

212.6

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

2137567-23-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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