CID 3037033

1324-34-1

Structural Information

Molecular Formula
C30H11Cl3O2
SMILES
C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=C(C(=C(C=C78)Cl)Cl)Cl
InChI
InChI=1S/C30H11Cl3O2/c31-21-11-20-19-10-13-5-7-16-24-18(14-3-1-2-4-15(14)29(16)34)9-12-6-8-17(25(19)23(12)22(13)24)30(35)26(20)28(33)27(21)32/h1-11H
InChIKey
TYXGVROLOQMZIC-UHFFFAOYSA-N
Compound name
1,2,3-trichloropyranthrene-8,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

507.98245 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.98973 214.1
[M+Na]+ 530.97167 228.9
[M-H]- 506.97517 219.9
[M+NH4]+ 526.01627 229.0
[M+K]+ 546.94561 220.7
[M+H-H2O]+ 490.97971 202.1
[M+HCOO]- 552.98065 215.2
[M+CH3COO]- 566.99630 222.3
[M+Na-2H]- 528.95712 221.0
[M]+ 507.98190 228.0
[M]- 507.98300 228.0
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