CID 15706325

N,n-dimethyl-n-[3-(sulfooxy)propyl]-1-nonanaminium hydroxide inner salt

Structural Information

Molecular Formula
C14H32NO4S
SMILES
CCCCCCCCC[N+](C)(C)CCCOS(=O)(=O)O
InChI
InChI=1S/C14H31NO4S/c1-4-5-6-7-8-9-10-12-15(2,3)13-11-14-19-20(16,17)18/h4-14H2,1-3H3/p+1
InChIKey
UPEPSGLEIWWSAF-UHFFFAOYSA-O
Compound name
dimethyl-nonyl-(3-sulfooxypropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

310.2052 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.21248 172.5
[M+Na]+ 333.19442 176.1
[M-H]- 309.19792 171.8
[M+NH4]+ 328.23902 187.5
[M+K]+ 349.16836 168.3
[M+H-H2O]+ 293.20246 169.1
[M+HCOO]- 355.20340 187.1
[M+CH3COO]- 369.21905 199.8
[M+Na-2H]- 331.17987 177.4
[M]+ 310.20465 179.1
[M]- 310.20575 179.1
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