PubChemLite - Schembl12151923 (C23H19BrFN5O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)Br)C(=NC#N)C4=CC=CC=C4

InChI

InChI=1S/C23H19BrFN5O2/c1-14-12-29(22(28-13-26)15-5-3-2-4-6-15)9-10-30(14)23(32)21(31)16-11-27-20-17(24)7-8-18(25)19(16)20/h2-8,11,14,27H,9-10,12H2,1H3/t14-/m0/s1

InChIKey

JKBULZNCEMODJF-AWEZNQCLSA-N

Compound name

[[(3S)-4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide

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]+	496.07790	208.9
[M+Na]+	518.05984	219.2
[M-H]-	494.06334	212.3
[M+NH4]+	513.10444	216.1
[M+K]+	534.03378	203.4
[M+H-H2O]+	478.06788	196.8
[M+HCOO]-	540.06882	219.6
[M+CH3COO]-	554.08447	215.3
[M+Na-2H]-	516.04529	206.3
[M]+	495.07007	216.8
[M]-	495.07117	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.07790

208.9

[M+Na]+

518.05984

219.2

[M-H]-

494.06334

212.3

[M+NH4]+

513.10444

216.1

[M+K]+

534.03378

203.4

[M+H-H2O]+

478.06788

196.8

[M+HCOO]-

540.06882

219.6

[M+CH3COO]-

554.08447

215.3

[M+Na-2H]-

516.04529

206.3

[M]+

495.07007

216.8

[M]-

495.07117

216.8

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

Schembl12151923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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