PubChemLite - (e)-n-[5-(1-naphthylmethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide (C31H44N4OS)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCC2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C31H44N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-29(36)33-31-35-34-30(37-31)32-25-27-22-19-21-26-20-17-18-23-28(26)27/h9-10,17-23H,2-8,11-16,24-25H2,1H3,(H,32,34)(H,33,35,36)/b10-9+

InChIKey

DIYJXTKNVDOMHT-MDZDMXLPSA-N

Compound name

(E)-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide

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]+	521.33088	231.0
[M+Na]+	543.31282	233.0
[M-H]-	519.31632	233.6
[M+NH4]+	538.35742	237.1
[M+K]+	559.28676	223.5
[M+H-H2O]+	503.32086	219.4
[M+HCOO]-	565.32180	245.6
[M+CH3COO]-	579.33745	249.9
[M+Na-2H]-	541.29827	228.6
[M]+	520.32305	238.6
[M]-	520.32415	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.33088

231.0

[M+Na]+

543.31282

233.0

[M-H]-

519.31632

233.6

[M+NH4]+

538.35742

237.1

[M+K]+

559.28676

223.5

[M+H-H2O]+

503.32086

219.4

[M+HCOO]-

565.32180

245.6

[M+CH3COO]-

579.33745

249.9

[M+Na-2H]-

541.29827

228.6

[M]+

520.32305

238.6

[M]-

520.32415

238.6

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

(e)-n-[5-(1-naphthylmethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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