CID 169850

5-aminopentanesulfonic acid

Structural Information

Molecular Formula
C5H13NO3S
SMILES
C(CCN)CCS(=O)(=O)O
InChI
InChI=1S/C5H13NO3S/c6-4-2-1-3-5-10(7,8)9/h1-6H2,(H,7,8,9)
InChIKey
NJVWBSNUDITJDJ-UHFFFAOYSA-N
Compound name
5-aminopentane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

163
Patents

167.06161 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06889 133.9
[M+Na]+ 190.05083 140.7
[M-H]- 166.05433 132.3
[M+NH4]+ 185.09543 153.5
[M+K]+ 206.02477 138.5
[M+H-H2O]+ 150.05887 129.0
[M+HCOO]- 212.05981 150.7
[M+CH3COO]- 226.07546 174.1
[M+Na-2H]- 188.03628 137.3
[M]+ 167.06106 135.3
[M]- 167.06216 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe