CID 226105

Nsc16211

Structural Information

Molecular Formula

C₁₉H₁₂O₄S

SMILES

C1=CC=C2C(=C1)C3=C4C(=C(C=C3)S(=O)CC(=O)O)C=CC=C4C2=O

InChI

InChI=1S/C19H12O4S/c20-17(21)10-24(23)16-9-8-12-11-4-1-2-5-13(11)19(22)15-7-3-6-14(16)18(12)15/h1-9H,10H2,(H,20,21)

InChIKey

WUJCZHVABXHBKL-UHFFFAOYSA-N

Compound name

2-(7-oxobenzo[a]phenalen-3-yl)sulfinylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 336.04562 Da
Monoisotopic Mass: 3.1
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]+	337.05290	171.5
[M+Na]+	359.03484	179.8
[M-H]-	335.03834	175.6
[M+NH4]+	354.07944	187.9
[M+K]+	375.00878	174.7
[M+H-H2O]+	319.04288	164.7
[M+HCOO]-	381.04382	183.1
[M+CH3COO]-	395.05947	182.0
[M+Na-2H]-	357.02029	176.4
[M]+	336.04507	176.2
[M]-	336.04617	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe