CID 10424549

Alethine bis(trifluoroacetate)

Structural Information

Molecular Formula

C₁₀H₂₂N₄O₂S₂

SMILES

CNCC(=O)NCCSSCCNC(=O)CNC

InChI

InChI=1S/C10H22N4O2S2/c1-11-7-9(15)13-3-5-17-18-6-4-14-10(16)8-12-2/h11-12H,3-8H2,1-2H3,(H,13,15)(H,14,16)

InChIKey

CPUCKTMPDMVQHL-UHFFFAOYSA-N

Compound name

2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 294.1184 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

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]+	295.125676	163.5
[M+Na]+	317.107618	164.6
[M-H]-	293.111124	161.6
[M+NH4]+	312.152223	177.3
[M+K]+	333.081558	160.4
[M+H-H2O]+	277.115660	154.8
[M+HCOO]-	339.116601	176.3
[M+CH3COO]-	353.132251	209.9
[M+Na-2H]-	315.093066	163.3
[M]+	294.11785142	165.0
[M]-	294.11894858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe