PubChemLite - Quilseconazole (C22H14F7N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CN=C(C=C2)C([C@](CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OC(F)(F)F

InChI

InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2/t20-/m0/s1

InChIKey

NCEHACHJIXJSPD-FQEVSTJZSA-N

Compound name

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]propan-2-ol

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]+	514.11088	215.5
[M+Na]+	536.09282	225.0
[M-H]-	512.09632	213.1
[M+NH4]+	531.13742	215.4
[M+K]+	552.06676	215.7
[M+H-H2O]+	496.10086	197.6
[M+HCOO]-	558.10180	219.6
[M+CH3COO]-	572.11745	236.5
[M+Na-2H]-	534.07827	217.0
[M]+	513.10305	208.4
[M]-	513.10415	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.11088

215.5

[M+Na]+

536.09282

225.0

[M-H]-

512.09632

213.1

[M+NH4]+

531.13742

215.4

[M+K]+

552.06676

215.7

[M+H-H2O]+

496.10086

197.6

[M+HCOO]-

558.10180

219.6

[M+CH3COO]-

572.11745

236.5

[M+Na-2H]-

534.07827

217.0

[M]+

513.10305

208.4

[M]-

513.10415

208.4

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

Quilseconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe