PubChemLite - Web 2098 (C24H24ClN5O2S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=NN=C3N2C4=C(C=C(S4)CCC(=O)N5CCOCC5)C(=NC3)C6=CC=CC=C6Cl

InChI

InChI=1S/C24H24ClN5O2S/c25-19-4-2-1-3-17(19)22-18-13-16(7-8-21(31)29-9-11-32-12-10-29)33-24(18)30-20(14-26-22)27-28-23(30)15-5-6-15/h1-4,13,15H,5-12,14H2

InChIKey

JAOUCUCEKMTRCE-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one

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]+	482.14118	211.3
[M+Na]+	504.12312	221.7
[M-H]-	480.12662	220.6
[M+NH4]+	499.16772	213.5
[M+K]+	520.09706	217.8
[M+H-H2O]+	464.13116	200.5
[M+HCOO]-	526.13210	216.0
[M+CH3COO]-	540.14775	218.0
[M+Na-2H]-	502.10857	206.0
[M]+	481.13335	215.2
[M]-	481.13445	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.14118

211.3

[M+Na]+

504.12312

221.7

[M-H]-

480.12662

220.6

[M+NH4]+

499.16772

213.5

[M+K]+

520.09706

217.8

[M+H-H2O]+

464.13116

200.5

[M+HCOO]-

526.13210

216.0

[M+CH3COO]-

540.14775

218.0

[M+Na-2H]-

502.10857

206.0

[M]+

481.13335

215.2

[M]-

481.13445

215.2

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

Web 2098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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