PubChemLite - Nsc669973 (C25H19ClN2O7S)

Structural Information

Molecular Formula

SMILES

COC(=O)CC1=C2C(=CC=C1)C(=O)C(=C(O2)C3=CC=CC=C3)S(=O)(=O)NC(=O)NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H19ClN2O7S/c1-34-20(29)14-16-8-5-9-19-21(30)24(23(35-22(16)19)15-6-3-2-4-7-15)36(32,33)28-25(31)27-18-12-10-17(26)11-13-18/h2-13H,14H2,1H3,(H2,27,28,31)

InChIKey

FOPWGLHHUGBPRV-UHFFFAOYSA-N

Compound name

methyl 2-[3-[(4-chlorophenyl)carbamoylsulfamoyl]-4-oxo-2-phenylchromen-8-yl]acetate

Related CIDs

2D Structure

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]+	527.06738	219.7
[M+Na]+	549.04932	226.8
[M-H]-	525.05282	231.2
[M+NH4]+	544.09392	225.1
[M+K]+	565.02326	223.4
[M+H-H2O]+	509.05736	210.4
[M+HCOO]-	571.05830	231.5
[M+CH3COO]-	585.07395	244.3
[M+Na-2H]-	547.03477	224.0
[M]+	526.05955	228.9
[M]-	526.06065	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.06738

219.7

[M+Na]+

549.04932

226.8

[M-H]-

525.05282

231.2

[M+NH4]+

544.09392

225.1

[M+K]+

565.02326

223.4

[M+H-H2O]+

509.05736

210.4

[M+HCOO]-

571.05830

231.5

[M+CH3COO]-

585.07395

244.3

[M+Na-2H]-

547.03477

224.0

[M]+

526.05955

228.9

[M]-

526.06065

228.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc669973

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe