CID 259101

1173-43-9

Structural Information

Molecular Formula

C₂₁H₁₁NO₅S

SMILES

C1=CC(=C(C=C1N=C=S)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

InChI

InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-9,23H,(H,25,26)

InChIKey

IRZWHILMNSFEAF-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 321
Patents: 389.0358 Da
Monoisotopic Mass: 3.8
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]+	390.04308	186.8
[M+Na]+	412.02502	197.1
[M-H]-	388.02852	195.5
[M+NH4]+	407.06962	198.4
[M+K]+	427.99896	192.0
[M+H-H2O]+	372.03306	178.4
[M+HCOO]-	434.03400	202.3
[M+CH3COO]-	448.04965	197.5
[M+Na-2H]-	410.01047	191.5
[M]+	389.03525	192.2
[M]-	389.03635	192.2

Literature stripe

literature stripe

Patent stripe

patents stripe