CID 116205

N-(3-butoxypropyl)taurine, monosodium salt

Structural Information

Molecular Formula
C9H21NO4S
SMILES
CCCCON(CCC)CCS(=O)(=O)O
InChI
InChI=1S/C9H21NO4S/c1-3-5-8-14-10(6-4-2)7-9-15(11,12)13/h3-9H2,1-2H3,(H,11,12,13)
InChIKey
SYSGAOJTZJZHID-UHFFFAOYSA-N
Compound name
2-[butoxy(propyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11913 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12641 154.0
[M+Na]+ 262.10835 159.2
[M-H]- 238.11185 153.7
[M+NH4]+ 257.15295 171.7
[M+K]+ 278.08229 158.3
[M+H-H2O]+ 222.11639 148.0
[M+HCOO]- 284.11733 171.0
[M+CH3COO]- 298.13298 192.3
[M+Na-2H]- 260.09380 156.2
[M]+ 239.11858 160.7
[M]- 239.11968 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.