PubChemLite - 148680-53-9 (C24H25F3N6O)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C2N1N=C(C2)C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C24H25F3N6O/c1-17-28-32(23(34)22-15-21(29-33(17)22)18-6-3-2-4-7-18)16-30-10-12-31(13-11-30)20-9-5-8-19(14-20)24(25,26)27/h2-9,14,22H,10-13,15-16H2,1H3

InChIKey

BNHPHZMGYPIKPW-UHFFFAOYSA-N

Compound name

7-methyl-2-phenyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a-dihydropyrazolo[1,5-d][1,2,4]triazin-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]+	471.21148	220.4
[M+Na]+	493.19342	227.2
[M-H]-	469.19692	221.5
[M+NH4]+	488.23802	222.0
[M+K]+	509.16736	217.3
[M+H-H2O]+	453.20146	203.1
[M+HCOO]-	515.20240	223.9
[M+CH3COO]-	529.21805	224.1
[M+Na-2H]-	491.17887	216.3
[M]+	470.20365	212.2
[M]-	470.20475	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.21148

220.4

[M+Na]+

493.19342

227.2

[M-H]-

469.19692

221.5

[M+NH4]+

488.23802

222.0

[M+K]+

509.16736

217.3

[M+H-H2O]+

453.20146

203.1

[M+HCOO]-

515.20240

223.9

[M+CH3COO]-

529.21805

224.1

[M+Na-2H]-

491.17887

216.3

[M]+

470.20365

212.2

[M]-

470.20475

212.2

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

148680-53-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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