CID 1159052

Msab

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

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

InChI

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

InChIKey

CVKBYFCJQSPBOI-UHFFFAOYSA-N

Compound name

methyl 3-[(4-methylphenyl)sulfonylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 226
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	167.6
[M+Na]+	328.06139	179.7
[M+NH4]+	323.10599	174.4
[M+K]+	344.03533	172.4
[M-H]-	304.06489	170.6
[M+Na-2H]-	326.04684	175.2
[M]+	305.07162	170.6
[M]-	305.07272	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe