CID 79634

3-tert-butyl-9h-thioxanthen-9-one

Structural Information

Molecular Formula
C17H16OS
SMILES
CC(C)(C)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3S2
InChI
InChI=1S/C17H16OS/c1-17(2,3)11-8-9-13-15(10-11)19-14-7-5-4-6-12(14)16(13)18/h4-10H,1-3H3
InChIKey
KFZOCFFWSYNXTH-UHFFFAOYSA-N
Compound name
3-tert-butylthioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0922 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09948 158.7
[M+Na]+ 291.08142 170.2
[M-H]- 267.08492 165.2
[M+NH4]+ 286.12602 178.8
[M+K]+ 307.05536 164.6
[M+H-H2O]+ 251.08946 152.7
[M+HCOO]- 313.09040 175.5
[M+CH3COO]- 327.10605 172.1
[M+Na-2H]- 289.06687 166.0
[M]+ 268.09165 164.1
[M]- 268.09275 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.