CID 77109

1,10-dichloroisoviolanthrone

Structural Information

Molecular Formula
C34H14Cl2O2
SMILES
C1=CC2=C(C(=C1)Cl)C(=O)C3=CC=C4C5=C6C(=CC=C7C6=C(C=C5)C8=C(C7=O)C(=CC=C8)Cl)C9=C4C3=C2C=C9
InChI
InChI=1S/C34H14Cl2O2/c35-25-5-1-3-15-17-7-9-19-22-12-14-24-30-18(16-4-2-6-26(36)32(16)34(24)38)8-10-20(28(22)30)21-11-13-23(29(17)27(19)21)33(37)31(15)25/h1-14H
InChIKey
WVUKPEABWVANMB-UHFFFAOYSA-N
Compound name
10,25-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),7,9,13,15,17(31),18,20(32),21(26),22,24,28,33-hexadecaene-12,27-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0371 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.04438 219.2
[M+Na]+ 547.02632 230.3
[M-H]- 523.02982 225.4
[M+NH4]+ 542.07092 232.8
[M+K]+ 563.00026 221.4
[M+H-H2O]+ 507.03436 203.8
[M+HCOO]- 569.03530 220.1
[M+CH3COO]- 583.05095 225.6
[M+Na-2H]- 545.01177 225.1
[M]+ 524.03655 228.5
[M]- 524.03765 228.5
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

No patent data available for this compound.