CID 79633

2-isopropylthioxanthone

Structural Information

Molecular Formula

C₁₆H₁₄OS

SMILES

CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O

InChI

InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3

InChIKey

KTALPKYXQZGAEG-UHFFFAOYSA-N

Compound name

2-propan-2-ylthioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 16
References: 47547
Patents: 254.07654 Da
Monoisotopic Mass: 5.1
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]+	255.08382	152.3
[M+Na]+	277.06576	163.4
[M-H]-	253.06926	158.7
[M+NH4]+	272.11036	172.7
[M+K]+	293.03970	158.0
[M+H-H2O]+	237.07380	146.1
[M+HCOO]-	299.07474	169.9
[M+CH3COO]-	313.09039	165.9
[M+Na-2H]-	275.05121	158.3
[M]+	254.07599	157.3
[M]-	254.07709	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe