PubChemLite - 618879-67-7 (C23H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC(=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC)C

InChI

InChI=1S/C23H27N3O2S2/c1-4-15-10-8-9-14(3)20(15)24-18(27)13-29-23-25-21-19(22(28)26(23)5-2)16-11-6-7-12-17(16)30-21/h8-10H,4-7,11-13H2,1-3H3,(H,24,27)

InChIKey

QXMUHBIGNZODQY-UHFFFAOYSA-N

Compound name

N-(2-ethyl-6-methylphenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

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]+	442.16176	202.2
[M+Na]+	464.14370	211.3
[M-H]-	440.14720	207.7
[M+NH4]+	459.18830	214.1
[M+K]+	480.11764	203.3
[M+H-H2O]+	424.15174	194.8
[M+HCOO]-	486.15268	210.3
[M+CH3COO]-	500.16833	210.6
[M+Na-2H]-	462.12915	200.8
[M]+	441.15393	208.5
[M]-	441.15503	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.16176

202.2

[M+Na]+

464.14370

211.3

[M-H]-

440.14720

207.7

[M+NH4]+

459.18830

214.1

[M+K]+

480.11764

203.3

[M+H-H2O]+

424.15174

194.8

[M+HCOO]-

486.15268

210.3

[M+CH3COO]-

500.16833

210.6

[M+Na-2H]-

462.12915

200.8

[M]+

441.15393

208.5

[M]-

441.15503

208.5

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

618879-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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