CID 684842

3-(aminosulfonyl)-4-fluorobenzoic acid

Structural Information

Molecular Formula

C₇H₆FNO₄S

SMILES

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)F

InChI

InChI=1S/C7H6FNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)

InChIKey

NGBMRUQCUCRKQN-UHFFFAOYSA-N

Compound name

4-fluoro-3-sulfamoylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 83
Patents: 219.00015 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.007426	139.4
[M+Na]+	241.989368	148.5
[M-H]-	217.992874	140.7
[M+NH4]+	237.033973	157.0
[M+K]+	257.963308	145.3
[M+H-H2O]+	201.997410	133.1
[M+HCOO]-	263.998351	155.7
[M+CH3COO]-	278.014001	182.9
[M+Na-2H]-	239.974816	142.1
[M]+	218.99960142	139.1
[M]-	219.00069858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe