PubChemLite - Schembl19326629 (C22H12F9NO6S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=C(C=C1)SC3=C(C2=O)C=CC4=C3C(=O)N(C4=O)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H12F9NO6S2/c1-8(2)9-3-6-13-12(7-9)15(33)11-5-4-10-14(16(11)39-13)18(35)32(17(10)34)38-40(36,37)22(30,31)20(25,26)19(23,24)21(27,28)29/h3-8H,1-2H3

InChIKey

PLWJXVZANHEJQF-UHFFFAOYSA-N

Compound name

(1,3,6-trioxo-8-propan-2-ylthiochromeno[2,3-e]isoindol-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

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]+	622.00348	232.9
[M+Na]+	643.98542	243.3
[M-H]-	619.98892	226.6
[M+NH4]+	639.03002	238.5
[M+K]+	659.95936	237.8
[M+H-H2O]+	603.99346	221.4
[M+HCOO]-	665.99440	225.8
[M+CH3COO]-	680.01005	254.8
[M+Na-2H]-	641.97087	237.4
[M]+	620.99565	232.6
[M]-	620.99675	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.00348

232.9

[M+Na]+

643.98542

243.3

[M-H]-

619.98892

226.6

[M+NH4]+

639.03002

238.5

[M+K]+

659.95936

237.8

[M+H-H2O]+

603.99346

221.4

[M+HCOO]-

665.99440

225.8

[M+CH3COO]-

680.01005

254.8

[M+Na-2H]-

641.97087

237.4

[M]+

620.99565

232.6

[M]-

620.99675

232.6

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

Schembl19326629

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe