CID 792726

158038-67-6

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C15H15NO4S/c1-11-3-9-14(10-4-11)21(18,19)16-13-7-5-12(6-8-13)15(17)20-2/h3-10,16H,1-2H3

InChIKey

MMJJVODPBHNFCY-UHFFFAOYSA-N

Compound name

methyl 4-[(4-methylphenyl)sulfonylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 305.07217 Da
Monoisotopic Mass: 2.6
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]+	306.07945	167.3
[M+Na]+	328.06139	175.0
[M-H]-	304.06489	174.5
[M+NH4]+	323.10599	182.2
[M+K]+	344.03533	171.3
[M+H-H2O]+	288.06943	159.8
[M+HCOO]-	350.07037	186.0
[M+CH3COO]-	364.08602	202.5
[M+Na-2H]-	326.04684	171.0
[M]+	305.07162	171.3
[M]-	305.07272	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe