CID 46192923

1103234-56-5

Structural Information

Molecular Formula
C10H11F2NO4S
SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)O)F
InChI
InChI=1S/C10H11F2NO4S/c1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15/h3-4,13H,2,5H2,1H3,(H,14,15)
InChIKey
RTAWCKGXCGSFJI-UHFFFAOYSA-N
Compound name
2,6-difluoro-3-(propylsulfonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

243
Patents

279.0377 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.044976 153.9
[M+Na]+ 302.026918 162.5
[M-H]- 278.030424 154.1
[M+NH4]+ 297.071523 169.5
[M+K]+ 318.000858 158.6
[M+H-H2O]+ 262.034960 146.3
[M+HCOO]- 324.035901 168.8
[M+CH3COO]- 338.051551 196.5
[M+Na-2H]- 300.012366 155.2
[M]+ 279.03715142 154.9
[M]- 279.03824858 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe