PubChemLite - 1227163-84-9 (C24H16F3N5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[C@@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)F)C5=CN=CN=C5

InChI

InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1

InChIKey

MRXBCEQZNKUUIP-DEOSSOPVSA-N

Compound name

(3S)-3-[2-(difluoromethyl)pyridin-4-yl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

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]+	432.14305	202.5
[M+Na]+	454.12499	213.1
[M-H]-	430.12849	207.7
[M+NH4]+	449.16959	210.1
[M+K]+	470.09893	202.9
[M+H-H2O]+	414.13303	186.4
[M+HCOO]-	476.13397	217.0
[M+CH3COO]-	490.14962	210.1
[M+Na-2H]-	452.11044	203.8
[M]+	431.13522	198.6
[M]-	431.13632	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.14305

202.5

[M+Na]+

454.12499

213.1

[M-H]-

430.12849

207.7

[M+NH4]+

449.16959

210.1

[M+K]+

470.09893

202.9

[M+H-H2O]+

414.13303

186.4

[M+HCOO]-

476.13397

217.0

[M+CH3COO]-

490.14962

210.1

[M+Na-2H]-

452.11044

203.8

[M]+

431.13522

198.6

[M]-

431.13632

198.6

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

1227163-84-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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