CID 562886

Tropolone tosylate

Structural Information

Molecular Formula

C₁₄H₁₂O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=CC2=O

InChI

InChI=1S/C14H12O4S/c1-11-7-9-12(10-8-11)19(16,17)18-14-6-4-2-3-5-13(14)15/h2-10H,1H3

InChIKey

AWUMFQREGHLKJB-UHFFFAOYSA-N

Compound name

(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 48
Patents: 276.04562 Da
Monoisotopic Mass: 3.3
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]+	277.05290	161.7
[M+Na]+	299.03484	173.3
[M+NH4]+	294.07944	168.4
[M+K]+	315.00878	166.9
[M-H]-	275.03834	164.2
[M+Na-2H]-	297.02029	169.2
[M]+	276.04507	164.6
[M]-	276.04617	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe