PubChemLite - 834917-24-7 (C25H23F6N3S)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H](C1=CC=CC=C1)[C@@H](C2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C25H23F6N3S/c1-34(2)22(17-11-7-4-8-12-17)21(16-9-5-3-6-10-16)33-23(35)32-20-14-18(24(26,27)28)13-19(15-20)25(29,30)31/h3-15,21-22H,1-2H3,(H2,32,33,35)/t21-,22-/m1/s1

InChIKey

KGAOVNMFMGIVJT-FGZHOGPDSA-N

Compound name

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea

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]+	512.15898	201.1
[M+Na]+	534.14092	204.8
[M+NH4]+	529.18552	202.7
[M+K]+	550.11486	199.5
[M-H]-	510.14442	198.6
[M+Na-2H]-	532.12637	204.5
[M]+	511.15115	200.8
[M]-	511.15225	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.15898

201.1

[M+Na]+

534.14092

204.8

[M+NH4]+

529.18552

202.7

[M+K]+

550.11486

199.5

[M-H]-

510.14442

198.6

[M+Na-2H]-

532.12637

204.5

[M]+

511.15115

200.8

[M]-

511.15225

200.8

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

834917-24-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe