PubChemLite - 1064711-70-1 (C30H23FN8O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C3=NC(=NC(=C3N=N2)NC4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)F)C6=CC=CC=C6

InChI

InChI=1S/C30H23FN8O/c31-22-11-13-24(14-12-22)33-30(40)34-25-17-15-23(16-18-25)32-28-26-29(36-27(35-28)21-9-5-2-6-10-21)39(38-37-26)19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,35,36)(H2,33,34,40)

InChIKey

OLHVMYLPYPPJJK-UHFFFAOYSA-N

Compound name

1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)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]+	531.20518	219.8
[M+Na]+	553.18712	226.4
[M-H]-	529.19062	229.3
[M+NH4]+	548.23172	219.0
[M+K]+	569.16106	215.7
[M+H-H2O]+	513.19516	203.5
[M+HCOO]-	575.19610	237.8
[M+CH3COO]-	589.21175	225.3
[M+Na-2H]-	551.17257	225.9
[M]+	530.19735	218.6
[M]-	530.19845	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.20518

219.8

[M+Na]+

553.18712

226.4

[M-H]-

529.19062

229.3

[M+NH4]+

548.23172

219.0

[M+K]+

569.16106

215.7

[M+H-H2O]+

513.19516

203.5

[M+HCOO]-

575.19610

237.8

[M+CH3COO]-

589.21175

225.3

[M+Na-2H]-

551.17257

225.9

[M]+

530.19735

218.6

[M]-

530.19845

218.6

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

1064711-70-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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