PubChemLite - Bay-85-8501 (C22H17F3N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C([C@H](N(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C)C3=C(C=C(C=C3)C#N)S(=O)(=O)C)C#N

InChI

InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-/m1/s1

InChIKey

YAJWYFPMASPAMM-HXUWFJFHSA-N

Compound name

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

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]+	475.10463	210.6
[M+Na]+	497.08657	220.6
[M-H]-	473.09007	212.2
[M+NH4]+	492.13117	213.9
[M+K]+	513.06051	214.8
[M+H-H2O]+	457.09461	191.3
[M+HCOO]-	519.09555	211.5
[M+CH3COO]-	533.11120	248.7
[M+Na-2H]-	495.07202	205.8
[M]+	474.09680	201.4
[M]-	474.09790	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.10463

210.6

[M+Na]+

497.08657

220.6

[M-H]-

473.09007

212.2

[M+NH4]+

492.13117

213.9

[M+K]+

513.06051

214.8

[M+H-H2O]+

457.09461

191.3

[M+HCOO]-

519.09555

211.5

[M+CH3COO]-

533.11120

248.7

[M+Na-2H]-

495.07202

205.8

[M]+

474.09680

201.4

[M]-

474.09790

201.4

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

Bay-85-8501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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