CID 70815

Caps

Structural Information

Molecular Formula

C₉H₁₉NO₃S

SMILES

C1CCC(CC1)NCCCS(=O)(=O)O

InChI

InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

InChIKey

PJWWRFATQTVXHA-UHFFFAOYSA-N

Compound name

3-(cyclohexylamino)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 59
References: 16431
Patents: 221.10857 Da
Monoisotopic Mass: -1.4
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]+	222.115846	148.3
[M+Na]+	244.097788	151.9
[M-H]-	220.101294	149.2
[M+NH4]+	239.142393	165.6
[M+K]+	260.071728	149.3
[M+H-H2O]+	204.105830	142.5
[M+HCOO]-	266.106771	162.1
[M+CH3COO]-	280.122421	183.4
[M+Na-2H]-	242.083236	151.2
[M]+	221.10802142	145.8
[M]-	221.10911858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe