PubChemLite - 113825-84-6 (C24H26ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCCCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C24H26ClN5O2S/c1-16-27-28-21-15-26-23(18-7-3-4-8-20(18)25)19-14-17(33-24(19)30(16)21)6-2-5-9-22(31)29-10-12-32-13-11-29/h3-4,7-8,14H,2,5-6,9-13,15H2,1H3

InChIKey

LCSDHVOWUUPSLU-UHFFFAOYSA-N

Compound name

5-[7-(2-chlorophenyl)-13-methyl-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-ylpentan-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]+	484.15685	214.8
[M+Na]+	506.13879	224.5
[M-H]-	482.14229	222.3
[M+NH4]+	501.18339	221.5
[M+K]+	522.11273	221.4
[M+H-H2O]+	466.14683	203.2
[M+HCOO]-	528.14777	218.9
[M+CH3COO]-	542.16342	221.9
[M+Na-2H]-	504.12424	209.7
[M]+	483.14902	218.5
[M]-	483.15012	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.15685

214.8

[M+Na]+

506.13879

224.5

[M-H]-

482.14229

222.3

[M+NH4]+

501.18339

221.5

[M+K]+

522.11273

221.4

[M+H-H2O]+

466.14683

203.2

[M+HCOO]-

528.14777

218.9

[M+CH3COO]-

542.16342

221.9

[M+Na-2H]-

504.12424

209.7

[M]+

483.14902

218.5

[M]-

483.15012

218.5

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

113825-84-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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