CID 9160477

3-(tert-butylsulfamoyl)-4-fluorobenzoic acid

Structural Information

Molecular Formula
C11H14FNO4S
SMILES
CC(C)(C)NS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F
InChI
InChI=1S/C11H14FNO4S/c1-11(2,3)13-18(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)
InChIKey
IVIQFJGPVKZBKX-UHFFFAOYSA-N
Compound name
3-(tert-butylsulfamoyl)-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

275.06274 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.070016 156.8
[M+Na]+ 298.051958 164.5
[M-H]- 274.055464 158.1
[M+NH4]+ 293.096563 172.5
[M+K]+ 314.025898 161.4
[M+H-H2O]+ 258.060000 150.4
[M+HCOO]- 320.060941 170.9
[M+CH3COO]- 334.076591 195.3
[M+Na-2H]- 296.037406 159.8
[M]+ 275.06219142 158.3
[M]- 275.06328858 158.3
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

patents stripe