PubChemLite - Dsm705 (C19H19F3N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(NC=C1C2(CC2)C3=CN=C(C=C3)C(F)(F)F)C(=O)N[C@H](C)C4=NC=NN4

InChI

InChI=1S/C19H19F3N6O/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28)/t11-/m1/s1

InChIKey

JUBPRXDFKLPILK-LLVKDONJSA-N

Compound name

3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1H-pyrrole-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]+	405.16454	187.3
[M+Na]+	427.14648	197.1
[M-H]-	403.14998	189.6
[M+NH4]+	422.19108	190.7
[M+K]+	443.12042	188.5
[M+H-H2O]+	387.15452	176.5
[M+HCOO]-	449.15546	200.4
[M+CH3COO]-	463.17111	194.5
[M+Na-2H]-	425.13193	187.1
[M]+	404.15671	185.6
[M]-	404.15781	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.16454

187.3

[M+Na]+

427.14648

197.1

[M-H]-

403.14998

189.6

[M+NH4]+

422.19108

190.7

[M+K]+

443.12042

188.5

[M+H-H2O]+

387.15452

176.5

[M+HCOO]-

449.15546

200.4

[M+CH3COO]-

463.17111

194.5

[M+Na-2H]-

425.13193

187.1

[M]+

404.15671

185.6

[M]-

404.15781

185.6

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

Dsm705

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe