PubChemLite - Btm-3566 (C24H23F4N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1C2=CC(=CC=C2)F)C(=O)O)C3=NC(=C(S3)SC(C)C)C4=CCC(CC4)C(F)(F)F

InChI

InChI=1S/C24H23F4N3O2S2/c1-12(2)34-22-19(14-7-9-16(10-8-14)24(26,27)28)29-23(35-22)31-20(21(32)33)18(13(3)30-31)15-5-4-6-17(25)11-15/h4-7,11-12,16H,8-10H2,1-3H3,(H,32,33)

InChIKey

LDSVVHIOWFIJNE-UHFFFAOYSA-N

Compound name

4-(3-fluorophenyl)-5-methyl-2-[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazol-2-yl]pyrazole-3-carboxylic acid

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]+	526.12404	215.4
[M+Na]+	548.10598	225.3
[M-H]-	524.10948	219.6
[M+NH4]+	543.15058	222.0
[M+K]+	564.07992	217.0
[M+H-H2O]+	508.11402	205.2
[M+HCOO]-	570.11496	217.4
[M+CH3COO]-	584.13061	239.6
[M+Na-2H]-	546.09143	205.6
[M]+	525.11621	216.5
[M]-	525.11731	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.12404

215.4

[M+Na]+

548.10598

225.3

[M-H]-

524.10948

219.6

[M+NH4]+

543.15058

222.0

[M+K]+

564.07992

217.0

[M+H-H2O]+

508.11402

205.2

[M+HCOO]-

570.11496

217.4

[M+CH3COO]-

584.13061

239.6

[M+Na-2H]-

546.09143

205.6

[M]+

525.11621

216.5

[M]-

525.11731

216.5

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

Btm-3566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe