CID 52939

Brn 5080128

Structural Information

Molecular Formula
C14H21NO5S
SMILES
CCCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC(C)C
InChI
InChI=1S/C14H21NO5S/c1-4-5-8-19-11-6-7-13(21(15,17)18)12(9-11)14(16)20-10(2)3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,15,17,18)
InChIKey
MBOSSELXLBNNBW-UHFFFAOYSA-N
Compound name
propan-2-yl 5-butoxy-2-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.11404 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.121316 171.0
[M+Na]+ 338.103258 177.0
[M-H]- 314.106764 173.9
[M+NH4]+ 333.147863 185.4
[M+K]+ 354.077198 174.8
[M+H-H2O]+ 298.111300 164.2
[M+HCOO]- 360.112241 186.9
[M+CH3COO]- 374.127891 206.1
[M+Na-2H]- 336.088706 170.7
[M]+ 315.11349142 177.0
[M]- 315.11458858 177.0
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.