PubChemLite - Pdm-631 (C19H19F3N4O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C(=NN2[C@H](C)CC3=CC=C(C=C3)OC(F)(F)F)C4CC4)C(=O)N1

InChI

InChI=1S/C19H19F3N4O2/c1-10(9-12-3-7-14(8-4-12)28-19(20,21)22)26-17-15(16(25-26)13-5-6-13)18(27)24-11(2)23-17/h3-4,7-8,10,13H,5-6,9H2,1-2H3,(H,23,24,27)/t10-/m1/s1

InChIKey

VHMPTEZWTNAXPL-SNVBAGLBSA-N

Compound name

3-cyclopropyl-6-methyl-1-[(2R)-1-[4-(trifluoromethoxy)phenyl]propan-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one

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]+	393.15328	195.4
[M+Na]+	415.13522	207.7
[M-H]-	391.13872	197.2
[M+NH4]+	410.17982	199.3
[M+K]+	431.10916	198.3
[M+H-H2O]+	375.14326	183.4
[M+HCOO]-	437.14420	208.3
[M+CH3COO]-	451.15985	220.6
[M+Na-2H]-	413.12067	195.4
[M]+	392.14545	197.7
[M]-	392.14655	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.15328

195.4

[M+Na]+

415.13522

207.7

[M-H]-

391.13872

197.2

[M+NH4]+

410.17982

199.3

[M+K]+

431.10916

198.3

[M+H-H2O]+

375.14326

183.4

[M+HCOO]-

437.14420

208.3

[M+CH3COO]-

451.15985

220.6

[M+Na-2H]-

413.12067

195.4

[M]+

392.14545

197.7

[M]-

392.14655

197.7

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

Pdm-631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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