CID 407198

5-hydroxy-1-pentanesulfonic acid

Structural Information

Molecular Formula
C5H12O4S
SMILES
C(CCO)CCS(=O)(=O)O
InChI
InChI=1S/C5H12O4S/c6-4-2-1-3-5-10(7,8)9/h6H,1-5H2,(H,7,8,9)
InChIKey
TYJIKCOOQZNUTM-UHFFFAOYSA-N
Compound name
5-hydroxypentane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

409
Patents

168.04562 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.052896 133.4
[M+Na]+ 191.034838 140.6
[M-H]- 167.038344 131.1
[M+NH4]+ 186.079443 152.9
[M+K]+ 207.008778 138.5
[M+H-H2O]+ 151.042880 129.2
[M+HCOO]- 213.043821 148.7
[M+CH3COO]- 227.059471 169.4
[M+Na-2H]- 189.020286 137.2
[M]+ 168.04507142 136.3
[M]- 168.04616858 136.3
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