PubChemLite - 1033769-28-6 (C28H21F4N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)NC3=CC4=C(C=C3)/C(=C/C5=CC=CN5)/C(=O)N4

InChI

InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-14,33-34H,1H3,(H,36,38)(H2,35,37,39)/b21-12-

InChIKey

YYDUWLSETXNJJT-MTJSOVHGSA-N

Compound name

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea

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]+	536.17043	215.9
[M+Na]+	558.15237	221.9
[M+NH4]+	553.19697	217.1
[M+K]+	574.12631	220.0
[M-H]-	534.15587	215.5
[M+Na-2H]-	556.13782	218.9
[M]+	535.16260	215.9
[M]-	535.16370	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.17043

215.9

[M+Na]+

558.15237

221.9

[M+NH4]+

553.19697

217.1

[M+K]+

574.12631

220.0

[M-H]-

534.15587

215.5

[M+Na-2H]-

556.13782

218.9

[M]+

535.16260

215.9

[M]-

535.16370

215.9

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

1033769-28-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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