PubChemLite - 209957-47-1 (C25H20F4N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)F

InChI

InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)

InChIKey

ZLUOAFAJSUPHOG-UHFFFAOYSA-N

Compound name

2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

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]+	533.12648	216.3
[M+Na]+	555.10842	223.7
[M+NH4]+	550.15302	217.5
[M+K]+	571.08236	219.3
[M-H]-	531.11192	215.4
[M+Na-2H]-	553.09387	221.1
[M]+	532.11865	217.0
[M]-	532.11975	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.12648

216.3

[M+Na]+

555.10842

223.7

[M+NH4]+

550.15302

217.5

[M+K]+

571.08236

219.3

[M-H]-

531.11192

215.4

[M+Na-2H]-

553.09387

221.1

[M]+

532.11865

217.0

[M]-

532.11975

217.0

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

209957-47-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe