PubChemLite - 5-methyl-6-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]hexahydro-4,7-methano-2-benzofuran-1,3-dione (C18H15F13O3S)

Structural Information

Molecular Formula

SMILES

CC1C2CC(C1SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C3C2C(=O)OC3=O

InChI

InChI=1S/C18H15F13O3S/c1-5-6-4-7(9-8(6)11(32)34-12(9)33)10(5)35-3-2-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-10H,2-4H2,1H3

InChIKey

MCQWLLPAXMDAIY-UHFFFAOYSA-N

Compound name

8-methyl-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

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]+	559.06068	218.1
[M+Na]+	581.04262	226.7
[M-H]-	557.04612	208.0
[M+NH4]+	576.08722	229.5
[M+K]+	597.01656	223.4
[M+H-H2O]+	541.05066	209.9
[M+HCOO]-	603.05160	209.5
[M+CH3COO]-	617.06725	246.3
[M+Na-2H]-	579.02807	216.9
[M]+	558.05285	206.0
[M]-	558.05395	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.06068

218.1

[M+Na]+

581.04262

226.7

[M-H]-

557.04612

208.0

[M+NH4]+

576.08722

229.5

[M+K]+

597.01656

223.4

[M+H-H2O]+

541.05066

209.9

[M+HCOO]-

603.05160

209.5

[M+CH3COO]-

617.06725

246.3

[M+Na-2H]-

579.02807

216.9

[M]+

558.05285

206.0

[M]-

558.05395

206.0

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

5-methyl-6-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]hexahydro-4,7-methano-2-benzofuran-1,3-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe