CID 3034266

108797-84-8

Structural Information

Molecular Formula
C12H28NO6S
SMILES
CCCCOCC(C[N+](C)(C)CC(CS(=O)(=O)O)O)O
InChI
InChI=1S/C12H27NO6S/c1-4-5-6-19-9-11(14)7-13(2,3)8-12(15)10-20(16,17)18/h11-12,14-15H,4-10H2,1-3H3/p+1
InChIKey
NMZCVTRJSNHYLV-UHFFFAOYSA-O
Compound name
(3-butoxy-2-hydroxypropyl)-(2-hydroxy-3-sulfopropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

314.16373 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17101 168.0
[M+Na]+ 337.15295 170.4
[M-H]- 313.15645 164.6
[M+NH4]+ 332.19755 180.8
[M+K]+ 353.12689 163.5
[M+H-H2O]+ 297.16099 165.2
[M+HCOO]- 359.16193 178.6
[M+CH3COO]- 373.17758 194.1
[M+Na-2H]- 335.13840 171.7
[M]+ 314.16318 171.4
[M]- 314.16428 171.4
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

patents stripe