PubChemLite - Phi-101 (C19H19FN4O2S)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](CNC1)NC(=O)C2=C(C=C(S2)C#CC3=CC(=CC=C3)F)NC(=O)N

InChI

InChI=1S/C19H19FN4O2S/c20-13-4-1-3-12(9-13)6-7-15-10-16(24-19(21)26)17(27-15)18(25)23-14-5-2-8-22-11-14/h1,3-4,9-10,14,22H,2,5,8,11H2,(H,23,25)(H3,21,24,26)/t14-/m0/s1

InChIKey

ULVAGWVTXBTFRN-AWEZNQCLSA-N

Compound name

3-(carbamoylamino)-5-[2-(3-fluorophenyl)ethynyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

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]+	387.12856	187.3
[M+Na]+	409.11050	194.0
[M+NH4]+	404.15510	188.9
[M+K]+	425.08444	185.6
[M-H]-	385.11400	181.7
[M+Na-2H]-	407.09595	188.3
[M]+	386.12073	185.6
[M]-	386.12183	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.12856

187.3

[M+Na]+

409.11050

194.0

[M+NH4]+

404.15510

188.9

[M+K]+

425.08444

185.6

[M-H]-

385.11400

181.7

[M+Na-2H]-

407.09595

188.3

[M]+

386.12073

185.6

[M]-

386.12183

185.6

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

Phi-101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe