PubChemLite - 1370466-81-1 (C26H19F4N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(N1)C2=C3C(=C(C=C2)C4=C(C=C(C=C4)NC(=O)NC5=CC=CC(=C5)C(F)(F)F)F)CNC3=O

InChI

InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37)

InChIKey

BOLRZWTVMUHQQU-UHFFFAOYSA-N

Compound name

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-[3-(trifluoromethyl)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]+	510.15478	216.2
[M+Na]+	532.13672	224.0
[M-H]-	508.14022	220.4
[M+NH4]+	527.18132	221.2
[M+K]+	548.11066	214.5
[M+H-H2O]+	492.14476	203.1
[M+HCOO]-	554.14570	227.9
[M+CH3COO]-	568.16135	221.9
[M+Na-2H]-	530.12217	212.9
[M]+	509.14695	209.5
[M]-	509.14805	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.15478

216.2

[M+Na]+

532.13672

224.0

[M-H]-

508.14022

220.4

[M+NH4]+

527.18132

221.2

[M+K]+

548.11066

214.5

[M+H-H2O]+

492.14476

203.1

[M+HCOO]-

554.14570

227.9

[M+CH3COO]-

568.16135

221.9

[M+Na-2H]-

530.12217

212.9

[M]+

509.14695

209.5

[M]-

509.14805

209.5

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

1370466-81-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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