CID 85358

14h-anthra[2,1,9-mna]thioxanthen-14-one

Structural Information

Molecular Formula
C23H12OS
SMILES
C1=CC=C2C(=C1)C3=CC=C4C5=C(C=CC(=C35)C2=O)C6=CC=CC=C6S4
InChI
InChI=1S/C23H12OS/c24-23-17-7-2-1-5-13(17)15-11-12-20-22-16(9-10-18(23)21(15)22)14-6-3-4-8-19(14)25-20/h1-12H
InChIKey
NVNWZZLOQBHTCW-UHFFFAOYSA-N
Compound name
8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

165
Patents

336.06088 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06816 172.5
[M+Na]+ 359.05010 185.1
[M-H]- 335.05360 180.0
[M+NH4]+ 354.09470 191.9
[M+K]+ 375.02404 177.3
[M+H-H2O]+ 319.05814 163.3
[M+HCOO]- 381.05908 187.3
[M+CH3COO]- 395.07473 184.5
[M+Na-2H]- 357.03555 184.1
[M]+ 336.06033 180.1
[M]- 336.06143 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe