CID 977914

2-chloro-5-[(propan-2-yl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₄S

SMILES

CC(C)NS(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)O

InChI

InChI=1S/C10H12ClNO4S/c1-6(2)12-17(15,16)7-3-4-9(11)8(5-7)10(13)14/h3-6,12H,1-2H3,(H,13,14)

InChIKey

SEYHVXLJZBTBCF-UHFFFAOYSA-N

Compound name

2-chloro-5-(propan-2-ylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 277.01755 Da
Monoisotopic Mass: 2.0
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]+	278.024826	154.6
[M+Na]+	300.006768	162.7
[M-H]-	276.010274	157.6
[M+NH4]+	295.051373	171.1
[M+K]+	315.980708	158.5
[M+H-H2O]+	260.014810	150.1
[M+HCOO]-	322.015751	166.3
[M+CH3COO]-	336.031401	194.5
[M+Na-2H]-	297.992216	156.3
[M]+	277.01700142	159.0
[M]-	277.01809858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe