CID 139597236

Ns00095052

Structural Information

Molecular Formula
C10H17NO5S
SMILES
CCCCCCN1C(=O)CC(C1=O)S(=O)(=O)O
InChI
InChI=1S/C10H17NO5S/c1-2-3-4-5-6-11-9(12)7-8(10(11)13)17(14,15)16/h8H,2-7H2,1H3,(H,14,15,16)
InChIKey
TYLSNXNELOVSIK-UHFFFAOYSA-N
Compound name
1-hexyl-2,5-dioxopyrrolidine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.08273 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.090006 157.3
[M+Na]+ 286.071948 165.3
[M-H]- 262.075454 158.3
[M+NH4]+ 281.116553 174.5
[M+K]+ 302.045888 162.4
[M+H-H2O]+ 246.079990 152.2
[M+HCOO]- 308.080931 171.5
[M+CH3COO]- 322.096581 189.9
[M+Na-2H]- 284.057396 156.6
[M]+ 263.08218142 161.4
[M]- 263.08327858 161.4
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

No patent data available for this compound.