CID 21206169

4-sulfobutanoic acid

Structural Information

Molecular Formula
C4H8O5S
SMILES
C(CC(=O)O)CS(=O)(=O)O
InChI
InChI=1S/C4H8O5S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H,7,8,9)
InChIKey
ORQDJGSWJKNUKH-UHFFFAOYSA-N
Compound name
4-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

448
Patents

168.00925 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.016526 130.6
[M+Na]+ 190.998468 138.0
[M-H]- 167.001974 128.4
[M+NH4]+ 186.043073 149.8
[M+K]+ 206.972408 136.5
[M+H-H2O]+ 151.006510 126.4
[M+HCOO]- 213.007451 145.6
[M+CH3COO]- 227.023101 168.4
[M+Na-2H]- 188.983916 134.0
[M]+ 168.00870142 133.2
[M]- 168.00979858 133.2
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