CID 3034188

Usaf ms-2

Structural Information

Molecular Formula

C₁₃H₂₄N₂O₄S

SMILES

C(CCC(=O)O)CCNC(=S)NCCCCCC(=O)O

InChI

InChI=1S/C13H24N2O4S/c16-11(17)7-3-1-5-9-14-13(20)15-10-6-2-4-8-12(18)19/h1-10H2,(H,16,17)(H,18,19)(H2,14,15,20)

InChIKey

HVXJATBZGHEZIQ-UHFFFAOYSA-N

Compound name

6-(5-carboxypentylcarbamothioylamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 304.1457 Da
Monoisotopic Mass: 1.1
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]+	305.15298	173.4
[M+Na]+	327.13492	174.4
[M-H]-	303.13842	169.1
[M+NH4]+	322.17952	186.1
[M+K]+	343.10886	170.9
[M+H-H2O]+	287.14296	166.1
[M+HCOO]-	349.14390	186.6
[M+CH3COO]-	363.15955	203.6
[M+Na-2H]-	325.12037	170.2
[M]+	304.14515	175.1
[M]-	304.14625	175.1

Literature stripe

literature stripe

Patent stripe

patents stripe