CID 200989

Undecanoic acid, 11-(amidinothio)-, hydrobromide

Structural Information

Molecular Formula

C₁₂H₂₄N₂O₂S

SMILES

C(CCCCCSC(=N)N)CCCCC(=O)O

InChI

InChI=1S/C12H24N2O2S/c13-12(14)17-10-8-6-4-2-1-3-5-7-9-11(15)16/h1-10H2,(H3,13,14)(H,15,16)

InChIKey

NNTZGEOVPVQDPD-UHFFFAOYSA-N

Compound name

11-carbamimidoylsulfanylundecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 260.15585 Da
Monoisotopic Mass: 3.4
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]+	261.163126	164.0
[M+Na]+	283.145068	166.3
[M-H]-	259.148574	161.0
[M+NH4]+	278.189673	179.3
[M+K]+	299.119008	162.5
[M+H-H2O]+	243.153110	157.0
[M+HCOO]-	305.154051	178.8
[M+CH3COO]-	319.169701	198.8
[M+Na-2H]-	281.130516	161.5
[M]+	260.15530142	164.9
[M]-	260.15639858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe