PubChemLite - 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione (C25H22F6N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(C)C)C

InChI

InChI=1S/C25H22F6N2O3/c1-12(2)19-20(21(34)16-6-13(3)5-14(4)7-16)33(23(36)32-22(19)35)11-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h5-10,12H,11H2,1-4H3,(H,32,35,36)

InChIKey

RRWJVHYGOFYESR-UHFFFAOYSA-N

Compound name

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

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]+	513.16072	219.0
[M+Na]+	535.14266	229.7
[M-H]-	511.14616	218.4
[M+NH4]+	530.18726	222.4
[M+K]+	551.11660	221.6
[M+H-H2O]+	495.15070	204.0
[M+HCOO]-	557.15164	225.7
[M+CH3COO]-	571.16729	244.5
[M+Na-2H]-	533.12811	213.8
[M]+	512.15289	214.4
[M]-	512.15399	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.16072

219.0

[M+Na]+

535.14266

229.7

[M-H]-

511.14616

218.4

[M+NH4]+

530.18726

222.4

[M+K]+

551.11660

221.6

[M+H-H2O]+

495.15070

204.0

[M+HCOO]-

557.15164

225.7

[M+CH3COO]-

571.16729

244.5

[M+Na-2H]-

533.12811

213.8

[M]+

512.15289

214.4

[M]-

512.15399

214.4

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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