CID 10871687

Octanamide, n-(5-((2-amino-1,2-dithioxoethyl)amino)-4-methylpentyl)-

Structural Information

Molecular Formula
C16H31N3OS2
SMILES
CCCCCCCC(=O)NCCCC(C)CNC(=S)C(=S)N
InChI
InChI=1S/C16H31N3OS2/c1-3-4-5-6-7-10-14(20)18-11-8-9-13(2)12-19-16(22)15(17)21/h13H,3-12H2,1-2H3,(H2,17,21)(H,18,20)(H,19,22)
InChIKey
SBKUIOQHQOBSOQ-UHFFFAOYSA-N
Compound name
N-[5-[(2-amino-2-sulfanylideneethanethioyl)amino]-4-methylpentyl]octanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

345.19086 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.19814 184.6
[M+Na]+ 368.18008 184.2
[M-H]- 344.18358 181.6
[M+NH4]+ 363.22468 196.6
[M+K]+ 384.15402 178.4
[M+H-H2O]+ 328.18812 176.1
[M+HCOO]- 390.18906 192.0
[M+CH3COO]- 404.20471 219.9
[M+Na-2H]- 366.16553 177.9
[M]+ 345.19031 185.0
[M]- 345.19141 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe