PubChemLite - 123226-52-8 (C23H20FNO5S2)

Structural Information

Molecular Formula

SMILES

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H20FNO5S2/c24-17-6-8-18(9-7-17)32(28,29)25-11-12-31-22-19-4-2-1-3-16(19)14-30-21-10-5-15(23(26)27)13-20(21)22/h1-10,13,22,25H,11-12,14H2,(H,26,27)

InChIKey

JIHVLTONAKYFRY-UHFFFAOYSA-N

Compound name

11-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

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]+	474.08398	207.9
[M+Na]+	496.06592	211.9
[M-H]-	472.06942	213.6
[M+NH4]+	491.11052	215.0
[M+K]+	512.03986	212.4
[M+H-H2O]+	456.07396	201.1
[M+HCOO]-	518.07490	213.6
[M+CH3COO]-	532.09055	214.1
[M+Na-2H]-	494.05137	211.3
[M]+	473.07615	208.4
[M]-	473.07725	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.08398

207.9

[M+Na]+

496.06592

211.9

[M-H]-

472.06942

213.6

[M+NH4]+

491.11052

215.0

[M+K]+

512.03986

212.4

[M+H-H2O]+

456.07396

201.1

[M+HCOO]-

518.07490

213.6

[M+CH3COO]-

532.09055

214.1

[M+Na-2H]-

494.05137

211.3

[M]+

473.07615

208.4

[M]-

473.07725

208.4

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

123226-52-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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