2170179-24-3 (C18H22F3N9)

Structural Information

Molecular Formula

SMILES

CCNC1=NC(=NC=C1C(F)(F)F)NC2=CC(=NN2C3CC3)C(C)(C)N4N=CC=N4

InChI

InChI=1S/C18H22F3N9/c1-4-22-15-12(18(19,20)21)10-23-16(27-15)26-14-9-13(28-29(14)11-5-6-11)17(2,3)30-24-7-8-25-30/h7-11H,4-6H2,1-3H3,(H2,22,23,26,27)

InChIKey

KMRYIKRXGJGPPB-UHFFFAOYSA-N

Compound name

2-N-[1-cyclopropyl-3-[2-(triazol-2-yl)propan-2-yl]pyrazol-5-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

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]+	422.202316	204.4
[M+Na]+	444.184258	215.2
[M-H]-	420.187764	206.9
[M+NH4]+	439.228863	204.3
[M+K]+	460.158198	205.2
[M+H-H2O]+	404.192300	191.5
[M+HCOO]-	466.193241	218.7
[M+CH3COO]-	480.208891	210.8
[M+Na-2H]-	442.169706	205.9
[M]+	421.19449142	205.4
[M]-	421.19558858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.202316

204.4

[M+Na]+

444.184258

215.2

[M-H]-

420.187764

206.9

[M+NH4]+

439.228863

204.3

[M+K]+

460.158198

205.2

[M+H-H2O]+

404.192300

191.5

[M+HCOO]-

466.193241

218.7

[M+CH3COO]-

480.208891

210.8

[M+Na-2H]-

442.169706

205.9

[M]+

421.19449142

205.4

[M]-

421.19558858

205.4

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

2170179-24-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe