PubChemLite - Pentacene-n-sulfinyl-tert-butylcarbamate (C27H23NO3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1C2C3=CC4=CC=CC=C4C=C3C(S1=O)C5=CC6=CC=CC=C6C=C25

InChI

InChI=1S/C27H23NO3S/c1-27(2,3)31-26(29)28-24-20-12-16-8-4-6-10-18(16)14-22(20)25(32(28)30)23-15-19-11-7-5-9-17(19)13-21(23)24/h4-15,24-25H,1-3H3

InChIKey

VQUHUWBRYQBGLV-UHFFFAOYSA-N

Compound name

tert-butyl 23-oxo-23lambda4-thia-24-azahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate

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]+	442.14714	201.7
[M+Na]+	464.12908	207.2
[M-H]-	440.13258	203.5
[M+NH4]+	459.17368	215.9
[M+K]+	480.10302	202.3
[M+H-H2O]+	424.13712	190.9
[M+HCOO]-	486.13806	203.9
[M+CH3COO]-	500.15371	208.1
[M+Na-2H]-	462.11453	210.8
[M]+	441.13931	209.5
[M]-	441.14041	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14714

201.7

[M+Na]+

464.12908

207.2

[M-H]-

440.13258

203.5

[M+NH4]+

459.17368

215.9

[M+K]+

480.10302

202.3

[M+H-H2O]+

424.13712

190.9

[M+HCOO]-

486.13806

203.9

[M+CH3COO]-

500.15371

208.1

[M+Na-2H]-

462.11453

210.8

[M]+

441.13931

209.5

[M]-

441.14041

209.5

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

Pentacene-n-sulfinyl-tert-butylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe