CID 66497

81-95-8

Structural Information

Molecular Formula
C34H18O2S
SMILES
C1=CC=C2C(=C1)C3=C4C(=C(C=C3)SC5=C6C=CC=C7C6=C(C=C5)C8=CC=CC=C8C7=O)C=CC=C4C2=O
InChI
InChI=1S/C34H18O2S/c35-33-23-9-3-1-7-19(23)21-15-17-29(25-11-5-13-27(33)31(21)25)37-30-18-16-22-20-8-2-4-10-24(20)34(36)28-14-6-12-26(30)32(22)28/h1-18H
InChIKey
LCZJUUYGFMLYCS-UHFFFAOYSA-N
Compound name
3-(7-oxobenzo[a]phenalen-3-yl)sulfanylbenzo[b]phenalen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

490.10275 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11003 213.9
[M+Na]+ 513.09197 222.8
[M-H]- 489.09547 222.8
[M+NH4]+ 508.13657 226.1
[M+K]+ 529.06591 214.0
[M+H-H2O]+ 473.10001 199.9
[M+HCOO]- 535.10095 222.2
[M+CH3COO]- 549.11660 221.0
[M+Na-2H]- 511.07742 220.6
[M]+ 490.10220 218.5
[M]- 490.10330 218.5
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

patents stripe