CID 52933

Brn 5081441

Structural Information

Molecular Formula
C13H19NO5S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N(C)C
InChI
InChI=1S/C13H19NO5S/c1-9(2)19-13(15)11-8-10(18-5)6-7-12(11)20(16,17)14(3)4/h6-9H,1-5H3
InChIKey
LMGFDHCJAWVYOC-UHFFFAOYSA-N
Compound name
propan-2-yl 2-(dimethylsulfamoyl)-5-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0984 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10568 165.0
[M+Na]+ 324.08762 171.6
[M-H]- 300.09112 170.2
[M+NH4]+ 319.13222 180.9
[M+K]+ 340.06156 171.5
[M+H-H2O]+ 284.09566 158.2
[M+HCOO]- 346.09660 182.3
[M+CH3COO]- 360.11225 207.0
[M+Na-2H]- 322.07307 165.6
[M]+ 301.09785 173.0
[M]- 301.09895 173.0
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.