CID 85181

15909-83-8

Structural Information

Molecular Formula
C3H8O4S
SMILES
C(CO)CS(=O)(=O)O
InChI
InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)
InChIKey
WQPMYSHJKXVTME-UHFFFAOYSA-N
Compound name
3-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7475
Patents

140.01433 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.02161 124.5
[M+Na]+ 163.00355 132.6
[M-H]- 139.00705 122.6
[M+NH4]+ 158.04815 145.2
[M+K]+ 178.97749 131.0
[M+H-H2O]+ 123.01159 120.7
[M+HCOO]- 185.01253 140.5
[M+CH3COO]- 199.02818 163.3
[M+Na-2H]- 160.98900 129.3
[M]+ 140.01378 126.7
[M]- 140.01488 126.7
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