CID 448830

Schembl366902

Structural Information

Molecular Formula
C7H18NO3S
SMILES
CC[N+](C)(C)CCCS(=O)(=O)O
InChI
InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3/p+1
InChIKey
NNCRHRDBFDCWPA-UHFFFAOYSA-O
Compound name
ethyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

648
Patents

196.10074 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.10802 137.6
[M+Na]+ 219.08996 144.4
[M-H]- 195.09346 138.3
[M+NH4]+ 214.13456 157.2
[M+K]+ 235.06390 137.9
[M+H-H2O]+ 179.09800 135.8
[M+HCOO]- 241.09894 154.2
[M+CH3COO]- 255.11459 176.7
[M+Na-2H]- 217.07541 145.5
[M]+ 196.10019 140.2
[M]- 196.10129 140.2
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