PubChemLite - Nsc634299 (C21H33ClO5SSi)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(C/C=C(\CC(O2)CCCO)/[Si](C)(C)C)Cl

InChI

InChI=1S/C21H33ClO5SSi/c1-16-7-9-18(10-8-16)28(24,25)26-15-21-20(22)12-11-19(29(2,3)4)14-17(27-21)6-5-13-23/h7-11,17,20-21,23H,5-6,12-15H2,1-4H3/b19-11+

InChIKey

QELBUZMVIDJUOA-YBFXNURJSA-N

Compound name

[(5E)-3-chloro-8-(3-hydroxypropyl)-6-trimethylsilyl-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methyl 4-methylbenzenesulfonate

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]+	461.15791	181.1
[M+Na]+	483.13985	185.2
[M-H]-	459.14335	183.7
[M+NH4]+	478.18445	185.3
[M+K]+	499.11379	184.2
[M+H-H2O]+	443.14789	177.1
[M+HCOO]-	505.14883	183.4
[M+CH3COO]-	519.16448	240.5
[M+Na-2H]-	481.12530	178.6
[M]+	460.15008	184.0
[M]-	460.15118	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15791

181.1

[M+Na]+

483.13985

185.2

[M-H]-

459.14335

183.7

[M+NH4]+

478.18445

185.3

[M+K]+

499.11379

184.2

[M+H-H2O]+

443.14789

177.1

[M+HCOO]-

505.14883

183.4

[M+CH3COO]-

519.16448

240.5

[M+Na-2H]-

481.12530

178.6

[M]+

460.15008

184.0

[M]-

460.15118

184.0

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

Nsc634299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe