CID 77031

3482-54-0

Structural Information

Molecular Formula

C₁₃H₂₈N₂S

SMILES

CCCCCCCCCCCCSC(=N)N

InChI

InChI=1S/C13H28N2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H3,14,15)

InChIKey

KIRRTPIRNCBRPG-UHFFFAOYSA-N

Compound name

dodecyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 244.19733 Da
Monoisotopic Mass: 5.8
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]+	245.20461	162.2
[M+Na]+	267.18655	164.8
[M-H]-	243.19005	160.6
[M+NH4]+	262.23115	179.3
[M+K]+	283.16049	160.9
[M+H-H2O]+	227.19459	155.2
[M+HCOO]-	289.19553	178.6
[M+CH3COO]-	303.21118	200.4
[M+Na-2H]-	265.17200	160.7
[M]+	244.19678	164.0
[M]-	244.19788	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe