CID 3016020

(2-hydroxyethyl)dimethyl(3-sulphopropyl)ammonium hydroxide

Structural Information

Molecular Formula
C7H18NO4S
SMILES
C[N+](C)(CCCS(=O)(=O)O)CCO
InChI
InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1
InChIKey
CNXPCGBLGHKAIL-UHFFFAOYSA-O
Compound name
2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

212.09566 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.10294 141.1
[M+Na]+ 235.08488 147.2
[M-H]- 211.08838 140.2
[M+NH4]+ 230.12948 159.2
[M+K]+ 251.05882 140.1
[M+H-H2O]+ 195.09292 139.3
[M+HCOO]- 257.09386 156.4
[M+CH3COO]- 271.10951 176.0
[M+Na-2H]- 233.07033 148.8
[M]+ 212.09511 143.1
[M]- 212.09621 143.1
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