PubChemLite - Hm04 fumarate (C20H22Cl2F3N5O)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)N(C)C(=O)N[C@H](C2=C(C(=C(C=C2)C3=NC=CN=C3)Cl)Cl)C(F)(F)F

InChI

InChI=1S/C20H22Cl2F3N5O/c1-29-9-5-12(6-10-29)30(2)19(31)28-18(20(23,24)25)14-4-3-13(16(21)17(14)22)15-11-26-7-8-27-15/h3-4,7-8,11-12,18H,5-6,9-10H2,1-2H3,(H,28,31)/t18-/m1/s1

InChIKey

YRWXLCNKCRIKAG-GOSISDBHSA-N

Compound name

3-[(1R)-1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1-methylpiperidin-4-yl)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]+	476.12264	205.1
[M+Na]+	498.10458	210.8
[M-H]-	474.10808	206.8
[M+NH4]+	493.14918	210.1
[M+K]+	514.07852	204.0
[M+H-H2O]+	458.11262	191.7
[M+HCOO]-	520.11356	207.2
[M+CH3COO]-	534.12921	239.2
[M+Na-2H]-	496.09003	203.4
[M]+	475.11481	202.2
[M]-	475.11591	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.12264

205.1

[M+Na]+

498.10458

210.8

[M-H]-

474.10808

206.8

[M+NH4]+

493.14918

210.1

[M+K]+

514.07852

204.0

[M+H-H2O]+

458.11262

191.7

[M+HCOO]-

520.11356

207.2

[M+CH3COO]-

534.12921

239.2

[M+Na-2H]-

496.09003

203.4

[M]+

475.11481

202.2

[M]-

475.11591

202.2

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

Hm04 fumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe