CID 139594425

Ns00095060

Structural Information

Molecular Formula
C10H17NO5S
SMILES
CCCCN1C(=O)C(C(C1=O)S(=O)(=O)O)CC
InChI
InChI=1S/C10H17NO5S/c1-3-5-6-11-9(12)7(4-2)8(10(11)13)17(14,15)16/h7-8H,3-6H2,1-2H3,(H,14,15,16)
InChIKey
BTFGMHJHXAHIEP-UHFFFAOYSA-N
Compound name
1-butyl-4-ethyl-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

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.090006 156.3
[M+Na]+ 286.071948 165.1
[M-H]- 262.075454 157.7
[M+NH4]+ 281.116553 173.8
[M+K]+ 302.045888 162.3
[M+H-H2O]+ 246.079990 151.6
[M+HCOO]- 308.080931 170.4
[M+CH3COO]- 322.096581 191.2
[M+Na-2H]- 284.057396 155.1
[M]+ 263.08218142 160.8
[M]- 263.08327858 160.8
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.