PubChemLite - 83975-89-7 (C30H39ClFNO3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OCCN1CCC(CC1)C2C3=C(C=CC(=C3)Cl)SC4=C(O2)C=CC(=C4)F

InChI

InChI=1S/C30H39ClFNO3S/c1-2-3-4-5-6-7-8-9-29(34)35-19-18-33-16-14-22(15-17-33)30-25-20-23(31)10-13-27(25)37-28-21-24(32)11-12-26(28)36-30/h10-13,20-22,30H,2-9,14-19H2,1H3

InChIKey

SZUZISPOOMNFDM-UHFFFAOYSA-N

Compound name

2-[4-(8-chloro-2-fluoro-6H-benzo[b][4,1]benzoxathiepin-6-yl)piperidin-1-yl]ethyl decanoate

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]+	548.23958	229.9
[M+Na]+	570.22152	232.5
[M-H]-	546.22502	234.3
[M+NH4]+	565.26612	235.3
[M+K]+	586.19546	230.4
[M+H-H2O]+	530.22956	220.2
[M+HCOO]-	592.23050	230.4
[M+CH3COO]-	606.24615	247.0
[M+Na-2H]-	568.20697	225.2
[M]+	547.23175	232.0
[M]-	547.23285	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.23958

229.9

[M+Na]+

570.22152

232.5

[M-H]-

546.22502

234.3

[M+NH4]+

565.26612

235.3

[M+K]+

586.19546

230.4

[M+H-H2O]+

530.22956

220.2

[M+HCOO]-

592.23050

230.4

[M+CH3COO]-

606.24615

247.0

[M+Na-2H]-

568.20697

225.2

[M]+

547.23175

232.0

[M]-

547.23285

232.0

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

83975-89-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe