CID 23647763

3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}-2-methylbenzoic acid

Structural Information

Molecular Formula
C16H16FNO4S
SMILES
CCC1=C(C(=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)F)C(=O)O)C
InChI
InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKey
MGUQWAOYPINSIT-UHFFFAOYSA-N
Compound name
3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

337.0784 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08568 173.3
[M+Na]+ 360.06762 181.5
[M-H]- 336.07112 178.0
[M+NH4]+ 355.11222 186.5
[M+K]+ 376.04156 176.5
[M+H-H2O]+ 320.07566 165.1
[M+HCOO]- 382.07660 188.8
[M+CH3COO]- 396.09225 209.0
[M+Na-2H]- 358.05307 174.3
[M]+ 337.07785 175.6
[M]- 337.07895 175.6
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