PubChemLite - Elnd006 (C20H14F5N3O2S)

Structural Information

Molecular Formula

SMILES

C1CC1[C@@H]2C3=C(C4=CC(=C(C=C4N2S(=O)(=O)C5=CC=C(C=C5)C(F)(F)F)F)F)NN=C3

InChI

InChI=1S/C20H14F5N3O2S/c21-15-7-13-17(8-16(15)22)28(19(10-1-2-10)14-9-26-27-18(13)14)31(29,30)12-5-3-11(4-6-12)20(23,24)25/h3-10,19H,1-2H2,(H,26,27)/t19-/m1/s1

InChIKey

XODSHWXKSMPDRP-LJQANCHMSA-N

Compound name

(4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c]quinoline

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]+	456.07998	198.0
[M+Na]+	478.06192	204.8
[M+NH4]+	473.10652	200.5
[M+K]+	494.03586	201.9
[M-H]-	454.06542	198.7
[M+Na-2H]-	476.04737	200.6
[M]+	455.07215	199.9
[M]-	455.07325	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.07998

198.0

[M+Na]+

478.06192

204.8

[M+NH4]+

473.10652

200.5

[M+K]+

494.03586

201.9

[M-H]-

454.06542

198.7

[M+Na-2H]-

476.04737

200.6

[M]+

455.07215

199.9

[M]-

455.07325

199.9

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

Elnd006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe