PubChemLite - 86135-39-9 (C25H31N3O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C(SC2=CC=CC=C21)C3=C(C=CC(=C3)[N+](=O)[O-])OCCCN(C)C4CCCCC4

InChI

InChI=1S/C25H31N3O4S/c1-18(29)27-22-11-6-7-12-24(22)33-25(27)21-17-20(28(30)31)13-14-23(21)32-16-8-15-26(2)19-9-4-3-5-10-19/h6-7,11-14,17,19,25H,3-5,8-10,15-16H2,1-2H3

InChIKey

DVJSDFNMDMUHDO-UHFFFAOYSA-N

Compound name

1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-nitrophenyl]-2H-1,3-benzothiazol-3-yl]ethanone

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]+	470.21080	212.5
[M+Na]+	492.19274	212.4
[M-H]-	468.19624	220.9
[M+NH4]+	487.23734	220.8
[M+K]+	508.16668	204.4
[M+H-H2O]+	452.20078	206.8
[M+HCOO]-	514.20172	224.6
[M+CH3COO]-	528.21737	233.3
[M+Na-2H]-	490.17819	210.6
[M]+	469.20297	210.9
[M]-	469.20407	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21080

212.5

[M+Na]+

492.19274

212.4

[M-H]-

468.19624

220.9

[M+NH4]+

487.23734

220.8

[M+K]+

508.16668

204.4

[M+H-H2O]+

452.20078

206.8

[M+HCOO]-

514.20172

224.6

[M+CH3COO]-

528.21737

233.3

[M+Na-2H]-

490.17819

210.6

[M]+

469.20297

210.9

[M]-

469.20407

210.9

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

86135-39-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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